(4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C21H20N2O2S — CID 53243323

IUPAC(4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1
InChIInChI=1S/C21H20N2O2S/c1-25-16-9-5-8-14(10-16)20-19-17(22-21(26)23-20)11-15(12-18(19)24)13-6-3-2-4-7-13/h2-10,15,20H,11-12H2,1H3,(H2,22,23,26)/t15-,20+/m0/s1
InChIKeyDTXOSKNUIFZONE-MGPUTAFESA-N
MW364.47 g/mol
LogP3.61
Rot. Bonds3

About (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

(4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 53243323) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name(4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID53243323
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCOc1cccc([C@H]2NC(=S)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1
InChIInChI=1S/C21H20N2O2S/c1-25-16-9-5-8-14(10-16)20-19-17(22-21(26)23-20)11-15(12-18(19)24)13-6-3-2-4-7-13/h2-10,15,20H,11-12H2,1H3,(H2,22,23,26)/t15-,20+/m0/s1
InChIKeyDTXOSKNUIFZONE-MGPUTAFESA-N
XLogP3.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983846
(6S,9R)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1015305
(6R,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7087020
(6S,9R)-9-(4-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7087014
9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062287
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576
8-(4-fluorophenyl)-5-(3-methoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135658354
9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2919855
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437687
(6S,9S)-6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1051061

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 53243323) is (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is COc1cccc([C@H]2NC(=S)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1.
What is the InChIKey of (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is DTXOSKNUIFZONE-MGPUTAFESA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-25-16-9-5-8-14(10-16)20-19-17(22-21(26)23-20)11-15(12-18(19)24)13-6-3-2-4-7-13/h2-10,15,20H,11-12H2,1H3,(H2,22,23,26)/t15-,20+/m0/s1.
What are the key properties of (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
(4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 364.47 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 53243323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).