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

C30H31N3O3S — CID 46284266

IUPAC3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)c3ccc(C)cc3C)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1
InChIInChI=1S/C30H31N3O3S/c1-17(2)31-28(35)22-8-10-25-26(15-22)32-30(33(29(25)36)23-13-19(4)11-20(5)14-23)37-16-27(34)24-9-7-18(3)12-21(24)6/h7-15,17H,16H2,1-6H3,(H,31,35)
InChIKeyLIHCAMIRQNFZGH-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.73
Rot. Bonds7

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

3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (PubChem CID 46284266) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
PubChem CID46284266
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)c3ccc(C)cc3C)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1
InChIInChI=1S/C30H31N3O3S/c1-17(2)31-28(35)22-8-10-25-26(15-22)32-30(33(29(25)36)23-13-19(4)11-20(5)14-23)37-16-27(34)24-9-7-18(3)12-21(24)6/h7-15,17H,16H2,1-6H3,(H,31,35)
InChIKeyLIHCAMIRQNFZGH-UHFFFAOYSA-N
XLogP5.73
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284269
3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284279
3-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284617
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362139
3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361909
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284293
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284315
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284629
3-(3,4-dimethoxyphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4815113
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 27476467

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide (CID 46284266) is 3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is Cc1cc(C)cc(-n2c(SCC(=O)c3ccc(C)cc3C)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
The InChIKey is LIHCAMIRQNFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-17(2)31-28(35)22-8-10-25-26(15-22)32-30(33(29(25)36)23-13-19(4)11-20(5)14-23)37-16-27(34)24-9-7-18(3)12-21(24)6/h7-15,17H,16H2,1-6H3,(H,31,35).
What are the key properties of 3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide?
3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide is sourced from PubChem (CID 46284266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).