3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

C31H33N3O3S — CID 46284279

IUPAC3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)c3cc(C)ccc3C)nc3cc(C(=O)NCC(C)C)ccc3c2=O)c1
InChIInChI=1S/C31H33N3O3S/c1-18(2)16-32-29(36)23-9-10-25-27(15-23)33-31(34(30(25)37)24-12-20(4)11-21(5)13-24)38-17-28(35)26-14-19(3)7-8-22(26)6/h7-15,18H,16-17H2,1-6H3,(H,32,36)
InChIKeyZDWNDJUROAKVTD-UHFFFAOYSA-N
MW527.69 g/mol
LogP5.98
Rot. Bonds8

About 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide

3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 46284279) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
PubChem CID46284279
Molecular FormulaC31H33N3O3S
Molecular Weight527.69 g/mol
Exact Mass527.22
IUPAC Name3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)c3cc(C)ccc3C)nc3cc(C(=O)NCC(C)C)ccc3c2=O)c1
InChIInChI=1S/C31H33N3O3S/c1-18(2)16-32-29(36)23-9-10-25-27(15-23)33-31(34(30(25)37)24-12-20(4)11-21(5)13-24)38-17-28(35)26-14-19(3)7-8-22(26)6/h7-15,18H,16-17H2,1-6H3,(H,32,36)
InChIKeyZDWNDJUROAKVTD-UHFFFAOYSA-N
XLogP5.98
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide with MolForge

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Related Compounds

3-(3,5-dimethylphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284266
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284293
2-[(2-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362014
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284325
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362022
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N,3-bis(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46284386
N-cyclopentyl-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 46284629
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-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361989
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46361945
2-(cyanomethylsulfanyl)-3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 27476467
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide (CID 46284279) is 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is Cc1cc(C)cc(-n2c(SCC(=O)c3cc(C)ccc3C)nc3cc(C(=O)NCC(C)C)ccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is ZDWNDJUROAKVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3S/c1-18(2)16-32-29(36)23-9-10-25-27(15-23)33-31(34(30(25)37)24-12-20(4)11-21(5)13-24)38-17-28(35)26-14-19(3)7-8-22(26)6/h7-15,18H,16-17H2,1-6H3,(H,32,36).
What are the key properties of 3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide?
3-(3,5-dimethylphenyl)-2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 5.98, 8 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-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46284279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).