(3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

C22H17N3O2S — CID 7008597

IUPAC(3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1C[C@H](c2ccco2)C=C2Nc3nc4ccccc4n3[C@H](c3cccs3)[C@@H]12
InChIInChI=1S/C22H17N3O2S/c26-17-12-13(18-7-3-9-27-18)11-15-20(17)21(19-8-4-10-28-19)25-16-6-2-1-5-14(16)23-22(25)24-15/h1-11,13,20-21H,12H2,(H,23,24)/t13-,20-,21-/m1/s1
InChIKeyJWHCQNFRQSGEDL-OBVPDXSSSA-N
MW387.46 g/mol
LogP4.96
Rot. Bonds2

About (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one

(3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 7008597) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
PubChem CID7008597
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name(3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
SMILESO=C1C[C@H](c2ccco2)C=C2Nc3nc4ccccc4n3[C@H](c3cccs3)[C@@H]12
InChIInChI=1S/C22H17N3O2S/c26-17-12-13(18-7-3-9-27-18)11-15-20(17)21(19-8-4-10-28-19)25-16-6-2-1-5-14(16)23-22(25)24-15/h1-11,13,20-21H,12H2,(H,23,24)/t13-,20-,21-/m1/s1
InChIKeyJWHCQNFRQSGEDL-OBVPDXSSSA-N
XLogP4.96
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one with MolForge

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Related Compounds

(3S,12R,12aS)-3-(furan-2-yl)-12-pyridin-3-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 7008063
(6S,8aR,9S)-9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2035433
(6R,8aS,9R)-9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2035434
3,12-bis(furan-2-yl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4889231
ethyl (3S,4R)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906188
(3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 6984525
(4S)-4-(furan-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 947229
2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4976973
(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2029973
(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione
CID 2036190
(3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one
CID 7006238
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5226553

Frequently Asked Questions

What is the IUPAC name of (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one (CID 7008597) is (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is O=C1C[C@H](c2ccco2)C=C2Nc3nc4ccccc4n3[C@H](c3cccs3)[C@@H]12.
What is the InChIKey of (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is JWHCQNFRQSGEDL-OBVPDXSSSA-N. The full InChI is InChI=1S/C22H17N3O2S/c26-17-12-13(18-7-3-9-27-18)11-15-20(17)21(19-8-4-10-28-19)25-16-6-2-1-5-14(16)23-22(25)24-15/h1-11,13,20-21H,12H2,(H,23,24)/t13-,20-,21-/m1/s1.
What are the key properties of (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one?
(3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 387.46 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12S,12aR)-3-(furan-2-yl)-12-thiophen-2-yl-3,5,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 7008597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).