N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide

C27H28ClN3O3S — CID 3413058

IUPACN-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide
SMILESCCCCN(C(=O)Cc1cccs1)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C27H28ClN3O3S/c1-4-5-14-30(25(32)17-22-7-6-15-35-22)18(2)26-29-24-16-19(28)8-13-23(24)27(33)31(26)20-9-11-21(34-3)12-10-20/h6-13,15-16,18H,4-5,14,17H2,1-3H3
InChIKeyJMIHQSQGHLIDKO-UHFFFAOYSA-N
MW510.06 g/mol
LogP6.04
Rot. Bonds9

About N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide

N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide (PubChem CID 3413058) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide
PubChem CID3413058
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC NameN-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide
SMILESCCCCN(C(=O)Cc1cccs1)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C27H28ClN3O3S/c1-4-5-14-30(25(32)17-22-7-6-15-35-22)18(2)26-29-24-16-19(28)8-13-23(24)27(33)31(26)20-9-11-21(34-3)12-10-20/h6-13,15-16,18H,4-5,14,17H2,1-3H3
InChIKeyJMIHQSQGHLIDKO-UHFFFAOYSA-N
XLogP6.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide with MolForge

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Related Compounds

2-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylacetamide
CID 42717916
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide
CID 42657545
1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea
CID 3416356
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42717939
4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 5106854
4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide
CID 42718493
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 42717924
N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide
CID 4237353
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 42721875
1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dimethoxyphenyl)-1-propylurea
CID 42717926
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 42717912
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methyl-N-propylbutanamide
CID 42720107

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide (CID 3413058) is N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide is CCCCN(C(=O)Cc1cccs1)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide?
The InChIKey is JMIHQSQGHLIDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-4-5-14-30(25(32)17-22-7-6-15-35-22)18(2)26-29-24-16-19(28)8-13-23(24)27(33)31(26)20-9-11-21(34-3)12-10-20/h6-13,15-16,18H,4-5,14,17H2,1-3H3.
What are the key properties of N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide?
N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide has a molecular weight of 510.06 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3413058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).