4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide

C29H30N4O3S — CID 46351073

IUPAC4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3cccc(CC)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H30N4O3S/c1-3-16-30-27(35)22-14-12-21(13-15-22)18-33-28(36)24-10-5-6-11-25(24)32-29(33)37-19-26(34)31-23-9-7-8-20(4-2)17-23/h5-15,17H,3-4,16,18-19H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyHSNXOVDMQSFLFO-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.88
Rot. Bonds10

About 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide

4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide (PubChem CID 46351073) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
PubChem CID46351073
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3cccc(CC)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H30N4O3S/c1-3-16-30-27(35)22-14-12-21(13-15-22)18-33-28(36)24-10-5-6-11-25(24)32-29(33)37-19-26(34)31-23-9-7-8-20(4-2)17-23/h5-15,17H,3-4,16,18-19H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyHSNXOVDMQSFLFO-UHFFFAOYSA-N
XLogP4.88
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide with MolForge

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Related Compounds

N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351087
4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351085
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 46351264
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 46921644
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
The IUPAC name of 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide (CID 46351073) is 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide is CCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3cccc(CC)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
The InChIKey is HSNXOVDMQSFLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-3-16-30-27(35)22-14-12-21(13-15-22)18-33-28(36)24-10-5-6-11-25(24)32-29(33)37-19-26(34)31-23-9-7-8-20(4-2)17-23/h5-15,17H,3-4,16,18-19H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide has a molecular weight of 514.65 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 46351073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).