2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide

C29H31N3O3S — CID 46362533

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(SCc3cc(C)ccc3C)nc2c1
InChIInChI=1S/C29H31N3O3S/c1-6-31(7-2)27(33)21-13-14-25-26(16-21)30-29(36-18-22-15-19(3)11-12-20(22)4)32(28(25)34)23-9-8-10-24(17-23)35-5/h8-17H,6-7,18H2,1-5H3
InChIKeyGSSVZDAYIARCIO-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.79
Rot. Bonds8

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide

2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46362533) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46362533
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(SCc3cc(C)ccc3C)nc2c1
InChIInChI=1S/C29H31N3O3S/c1-6-31(7-2)27(33)21-13-14-25-26(16-21)30-29(36-18-22-15-19(3)11-12-20(22)4)32(28(25)34)23-9-8-10-24(17-23)35-5/h8-17H,6-7,18H2,1-5H3
InChIKeyGSSVZDAYIARCIO-UHFFFAOYSA-N
XLogP5.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362139
3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46362558
3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46362553
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
3-(3,5-dimethylphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362382
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
N-benzyl-2-[(4-ethenylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362500
3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
N-benzyl-2-(cyanomethylsulfanyl)-3-(3-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362493
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362514
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362129

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide (CID 46362533) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide is CCN(CC)C(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(SCc3cc(C)ccc3C)nc2c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is GSSVZDAYIARCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-6-31(7-2)27(33)21-13-14-25-26(16-21)30-29(36-18-22-15-19(3)11-12-20(22)4)32(28(25)34)23-9-8-10-24(17-23)35-5/h8-17H,6-7,18H2,1-5H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide?
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46362533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).