2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

C20H18N4O3S2 — CID 136767610

IUPAC2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)nc2ccccc12
InChIInChI=1S/C20H18N4O3S2/c25-19-14-8-4-5-9-15(14)21-18(23-19)10-28-20-22-16-11-29(26,27)12-17(16)24(20)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,21,23,25)/t16-,17+/m1/s1
InChIKeyCPXYKDPSLRJMNE-SJORKVTESA-N
MW426.52 g/mol
LogP2.20
Rot. Bonds3

About 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 136767610) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID136767610
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)nc2ccccc12
InChIInChI=1S/C20H18N4O3S2/c25-19-14-8-4-5-9-15(14)21-18(23-19)10-28-20-22-16-11-29(26,27)12-17(16)24(20)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,21,23,25)/t16-,17+/m1/s1
InChIKeyCPXYKDPSLRJMNE-SJORKVTESA-N
XLogP2.20
TPSA95.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

(3aS,6aS)-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 40921469
(3aR,6aR)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39883039
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
benzyl 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]acetate
CID 41009885
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135766712
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135589948
(3aR,6aS)-3-(3,4-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884337
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
1-[3-[(3aR,6aS)-2-[(4-fluorophenyl)methylsulfanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-3-yl]phenyl]ethanone
CID 39883268
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
(3aR,6aR)-3-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 39884523

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 136767610) is 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is CPXYKDPSLRJMNE-SJORKVTESA-N. The full InChI is InChI=1S/C20H18N4O3S2/c25-19-14-8-4-5-9-15(14)21-18(23-19)10-28-20-22-16-11-29(26,27)12-17(16)24(20)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,21,23,25)/t16-,17+/m1/s1.
What are the key properties of 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 426.52 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136767610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).