N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide

C26H26BrN3O4S — CID 42722098

IUPACN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide
SMILESCCN(C(=O)Cc1cccs1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C26H26BrN3O4S/c1-5-29(23(31)15-18-9-8-12-35-18)16(2)25-28-20-11-7-6-10-19(20)26(32)30(25)21-13-17(33-3)14-22(34-4)24(21)27/h6-14,16H,5,15H2,1-4H3
InChIKeyCXYPQYMNRBKUIL-UHFFFAOYSA-N
MW556.48 g/mol
LogP5.38
Rot. Bonds8

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide (PubChem CID 42722098) has the molecular formula C26H26BrN3O4S and a molecular weight of 556.48 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide
PubChem CID42722098
Molecular FormulaC26H26BrN3O4S
Molecular Weight556.48 g/mol
Exact Mass555.08
IUPAC NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide
SMILESCCN(C(=O)Cc1cccs1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
InChIInChI=1S/C26H26BrN3O4S/c1-5-29(23(31)15-18-9-8-12-35-18)16(2)25-28-20-11-7-6-10-19(20)26(32)30(25)21-13-17(33-3)14-22(34-4)24(21)27/h6-14,16H,5,15H2,1-4H3
InChIKeyCXYPQYMNRBKUIL-UHFFFAOYSA-N
XLogP5.38
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42722089
3-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
CID 3618263
(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-phenylprop-2-enamide
CID 42722108
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-2-methylpropanamide
CID 42722159
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42723545
4-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42722144
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42722390
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42722379
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-tert-butyl-1-propylurea
CID 42722153
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea
CID 42657684
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4037310
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide
CID 42723721

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide?
The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide (CID 42722098) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide is CCN(C(=O)Cc1cccs1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br.
What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide?
The InChIKey is CXYPQYMNRBKUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4S/c1-5-29(23(31)15-18-9-8-12-35-18)16(2)25-28-20-11-7-6-10-19(20)26(32)30(25)21-13-17(33-3)14-22(34-4)24(21)27/h6-14,16H,5,15H2,1-4H3.
What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide?
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide has a molecular weight of 556.48 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42722098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).