N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide

C33H29N3O3S — CID 46362500

IUPACN-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESC=Cc1ccc(CSc2nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c(=O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C33H29N3O3S/c1-4-23-13-15-25(16-14-23)22-40-33-34-30-19-26(31(37)35(2)21-24-9-6-5-7-10-24)17-18-29(30)32(38)36(33)27-11-8-12-28(20-27)39-3/h4-20H,1,21-22H2,2-3H3
InChIKeyUPWSARRVGZFRMS-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.60
Rot. Bonds9

About N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide

N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide (PubChem CID 46362500) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
PubChem CID46362500
Molecular FormulaC33H29N3O3S
Molecular Weight547.68 g/mol
Exact Mass547.19
IUPAC NameN-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
SMILESC=Cc1ccc(CSc2nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c(=O)n2-c2cccc(OC)c2)cc1
InChIInChI=1S/C33H29N3O3S/c1-4-23-13-15-25(16-14-23)22-40-33-34-30-19-26(31(37)35(2)21-24-9-6-5-7-10-24)17-18-29(30)32(38)36(33)27-11-8-12-28(20-27)39-3/h4-20H,1,21-22H2,2-3H3
InChIKeyUPWSARRVGZFRMS-UHFFFAOYSA-N
XLogP6.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362493
N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362433
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
N-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362252
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362158
N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2365711
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46362558

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide (CID 46362500) is N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide is C=Cc1ccc(CSc2nc3cc(C(=O)N(C)Cc4ccccc4)ccc3c(=O)n2-c2cccc(OC)c2)cc1.
What is the InChIKey of N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
The InChIKey is UPWSARRVGZFRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3S/c1-4-23-13-15-25(16-14-23)22-40-33-34-30-19-26(31(37)35(2)21-24-9-6-5-7-10-24)17-18-29(30)32(38)36(33)27-11-8-12-28(20-27)39-3/h4-20H,1,21-22H2,2-3H3.
What are the key properties of N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide?
N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46362500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).