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

C29H28N4O4S — CID 46351087

IUPAC4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H28N4O4S/c1-3-16-30-27(36)22-10-8-20(9-11-22)17-33-28(37)24-6-4-5-7-25(24)32-29(33)38-18-26(35)31-23-14-12-21(13-15-23)19(2)34/h4-15H,3,16-18H2,1-2H3,(H,30,36)(H,31,35)
InChIKeySDCHRDDRROBJMC-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.52
Rot. Bonds10

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

4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide (PubChem CID 46351087) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
PubChem CID46351087
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H28N4O4S/c1-3-16-30-27(36)22-10-8-20(9-11-22)17-33-28(37)24-6-4-5-7-25(24)32-29(33)38-18-26(35)31-23-14-12-21(13-15-23)19(2)34/h4-15H,3,16-18H2,1-2H3,(H,30,36)(H,31,35)
InChIKeySDCHRDDRROBJMC-UHFFFAOYSA-N
XLogP4.52
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351073
N-(2-methoxyethyl)-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 46351264
4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351085
N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 4122770
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351042
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 22589729
N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
CID 163408939

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
The IUPAC name of 4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide (CID 46351087) is 4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide is CCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
The InChIKey is SDCHRDDRROBJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-3-16-30-27(36)22-10-8-20(9-11-22)17-33-28(37)24-6-4-5-7-25(24)32-29(33)38-18-26(35)31-23-14-12-21(13-15-23)19(2)34/h4-15H,3,16-18H2,1-2H3,(H,30,36)(H,31,35).
What are the key properties of 4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide?
4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide has a molecular weight of 528.63 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 46351087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).