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

C29H31N3O4S — CID 46362558

IUPAC3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(-c3cc(OC)cc(OC)c3)c(SCc3cccc(C)c3)nc2c1
InChIInChI=1S/C29H31N3O4S/c1-6-31(7-2)27(33)21-11-12-25-26(14-21)30-29(37-18-20-10-8-9-19(3)13-20)32(28(25)34)22-15-23(35-4)17-24(16-22)36-5/h8-17H,6-7,18H2,1-5H3
InChIKeyPQHNEALIZYGKSG-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.49
Rot. Bonds9

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

3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 46362558) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
PubChem CID46362558
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(=O)n(-c3cc(OC)cc(OC)c3)c(SCc3cccc(C)c3)nc2c1
InChIInChI=1S/C29H31N3O4S/c1-6-31(7-2)27(33)21-11-12-25-26(14-21)30-29(37-18-20-10-8-9-19(3)13-20)32(28(25)34)22-15-23(35-4)17-24(16-22)36-5/h8-17H,6-7,18H2,1-5H3
InChIKeyPQHNEALIZYGKSG-UHFFFAOYSA-N
XLogP5.49
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46362553
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362533
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46361945
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
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361952
3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361967
N-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-N-methyl-4-oxoquinazoline-7-carboxamide
CID 46362433
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (CID 46362558) is 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is CCN(CC)C(=O)c1ccc2c(=O)n(-c3cc(OC)cc(OC)c3)c(SCc3cccc(C)c3)nc2c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is PQHNEALIZYGKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-6-31(7-2)27(33)21-11-12-25-26(14-21)30-29(37-18-20-10-8-9-19(3)13-20)32(28(25)34)22-15-23(35-4)17-24(16-22)36-5/h8-17H,6-7,18H2,1-5H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46362558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).