3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide

C29H27N3O4S — CID 92864900

IUPAC3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c(=O)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H27N3O4S/c33-26(21-10-5-2-6-11-21)19-37-29-31-25-16-22(27(34)30-17-23-12-7-15-36-23)13-14-24(25)28(35)32(29)18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,23H,7,12,15,17-19H2,(H,30,34)/t23-/m1/s1
InChIKeyPIFYKPVUCLFXHG-HSZRJFAPSA-N
MW513.62 g/mol
LogP4.33
Rot. Bonds9

About 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide

3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide (PubChem CID 92864900) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
PubChem CID92864900
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Name3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
SMILESO=C(CSc1nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c(=O)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H27N3O4S/c33-26(21-10-5-2-6-11-21)19-37-29-31-25-16-22(27(34)30-17-23-12-7-15-36-23)13-14-24(25)28(35)32(29)18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,23H,7,12,15,17-19H2,(H,30,34)/t23-/m1/s1
InChIKeyPIFYKPVUCLFXHG-HSZRJFAPSA-N
XLogP4.33
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 6616368
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92694693
4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98360090
4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 22589729
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-benzylsulfanyl-N-(2-methoxyethyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92893254
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 97289175
2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide
CID 41068507
3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284152
4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide
CID 3237611

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide (CID 92864900) is 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide is O=C(CSc1nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c(=O)n1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide?
The InChIKey is PIFYKPVUCLFXHG-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H27N3O4S/c33-26(21-10-5-2-6-11-21)19-37-29-31-25-16-22(27(34)30-17-23-12-7-15-36-23)13-14-24(25)28(35)32(29)18-20-8-3-1-4-9-20/h1-6,8-11,13-14,16,23H,7,12,15,17-19H2,(H,30,34)/t23-/m1/s1.
What are the key properties of 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide?
3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide is sourced from PubChem (CID 92864900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).