ISDA: 4HA8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: BC4

IUPAC Name: (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1N[C@H]2CSC[C@H]2N1

InChI: InChI=1S/C5H8N2OS/c8-5-6-3-1-9-2-4(3)7-5/h3-4H,1-2H2,(H2,6,7,8)/t3-,4+

InChI Key: YCAYTKNFKBHFCE-ZXZARUISSA-N

Physiochemical Descriptor:

Formula: C11 H16 N2 O S

Molecular weight: 224.323

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
OpenEye OEToolkits	1.7.6	(3aS,4S,6aR)-4-hex-5-ynyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC2C(SCC2N1)CCCCC#C
InChI	InChI	1.03	InChI=1S/C11H16N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h1,8-10H,3-7H2,(H2,12,13,14)/t8-,9-,10-/m0/s1
InChIKey	InChI	1.03	MGFIEEWTLUFGHD-GUBZILKMSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1
SMILES	CACTVS	3.385	O=C1N[CH]2CS[CH](CCCCC#C)[CH]2N1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C#CCCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
SMILES	OpenEye OEToolkits	1.7.6	C#CCCCCC1C2C(CS1)NC(=O)N2

Chemical Database Mapping