2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

C28H29N3O3S — CID 46362139

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCOc1cccc(-n2c(SCc3cc(C)ccc3C)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1
InChIInChI=1S/C28H29N3O3S/c1-17(2)29-26(32)20-11-12-24-25(14-20)30-28(35-16-21-13-18(3)9-10-19(21)4)31(27(24)33)22-7-6-8-23(15-22)34-5/h6-15,17H,16H2,1-5H3,(H,29,32)
InChIKeyXDNZJBBZBCQSLZ-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.44
Rot. Bonds7

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46362139) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID46362139
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCOc1cccc(-n2c(SCc3cc(C)ccc3C)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1
InChIInChI=1S/C28H29N3O3S/c1-17(2)29-26(32)20-11-12-24-25(14-20)30-28(35-16-21-13-18(3)9-10-19(21)4)31(27(24)33)22-7-6-8-23(15-22)34-5/h6-15,17H,16H2,1-5H3,(H,29,32)
InChIKeyXDNZJBBZBCQSLZ-UHFFFAOYSA-N
XLogP5.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362533
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129
3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361909
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362112
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362311
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362158
3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284266
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284311
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351110

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46362139) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is COc1cccc(-n2c(SCc3cc(C)ccc3C)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is XDNZJBBZBCQSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-17(2)29-26(32)20-11-12-24-25(14-20)30-28(35-16-21-13-18(3)9-10-19(21)4)31(27(24)33)22-7-6-8-23(15-22)34-5/h6-15,17H,16H2,1-5H3,(H,29,32).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46362139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).