ISDA: 6VV0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: RMV

IUPAC Name: 2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc2c3c(sc2n1)CCC3

InChI: InChI=1S/C9H8N2S/c1-2-6-7-4-10-5-11-9(7)12-8(6)3-1/h4-5H,1-3H2

InChI Key: ZDONPXIOHABCEA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H25 N5 O S2

Molecular weight: 379.543

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
OpenEye OEToolkits	2.0.7	2-[(12-azanyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-10-yl)sulfanyl]-~{N}-[2-(diethylamino)ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C)N(CCNC(CSc1nc(c2c(n1)sc3c2CCC3)N)=O)CC
InChI	InChI	1.03	InChI=1S/C17H25N5OS2/c1-3-22(4-2)9-8-19-13(23)10-24-17-20-15(18)14-11-6-5-7-12(11)25-16(14)21-17/h3-10H2,1-2H3,(H,19,23)(H2,18,20,21)
InChIKey	InChI	1.03	IBVCPFKCFDMQIP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3sc2n1
SMILES	CACTVS	3.385	CCN(CC)CCNC(=O)CSc1nc(N)c2c3CCCc3sc2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCC3)N
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCNC(=O)CSc1nc(c2c3c(sc2n1)CCC3)N

Chemical Database Mapping

Database	Reference ID
PubChem	134595357
SureChEMBL	SCHEMBL20249036