4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide

C25H21N3O2S — CID 37166055

IUPAC4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2nc3ccccc3c(=O)n2C2CC2)cc1
InChIInChI=1S/C25H21N3O2S/c29-23(26-19-6-2-1-3-7-19)18-12-10-17(11-13-18)16-31-25-27-22-9-5-4-8-21(22)24(30)28(25)20-14-15-20/h1-13,20H,14-16H2,(H,26,29)
InChIKeyAPBPSYNXTDNFMI-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.28
Rot. Bonds6

About 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide

4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide (PubChem CID 37166055) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide
PubChem CID37166055
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CSc2nc3ccccc3c(=O)n2C2CC2)cc1
InChIInChI=1S/C25H21N3O2S/c29-23(26-19-6-2-1-3-7-19)18-12-10-17(11-13-18)16-31-25-27-22-9-5-4-8-21(22)24(30)28(25)20-14-15-20/h1-13,20H,14-16H2,(H,26,29)
InChIKeyAPBPSYNXTDNFMI-UHFFFAOYSA-N
XLogP5.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzamide
CID 27350175
3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 9381572
4-[[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27957508
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 46611934
2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile
CID 24622900
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
N-(3-acetamidophenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980188
methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155405
3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 9381565
4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide
CID 8980730
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 8979867

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide (CID 37166055) is 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(CSc2nc3ccccc3c(=O)n2C2CC2)cc1.
What is the InChIKey of 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is APBPSYNXTDNFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-23(26-19-6-2-1-3-7-19)18-12-10-17(11-13-18)16-31-25-27-22-9-5-4-8-21(22)24(30)28(25)20-14-15-20/h1-13,20H,14-16H2,(H,26,29).
What are the key properties of 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide?
4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 427.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 37166055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).