5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide

C18H16ClN3O3S — CID 135931570

IUPAC5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C18H16ClN3O3S/c1-3-22(18(25)15-7-6-14(26-15)10(2)23)9-16-20-13-8-11(19)4-5-12(13)17(24)21-16/h4-8H,3,9H2,1-2H3,(H,20,21,24)
InChIKeyQHAIFMZHGZTDAW-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.50
Rot. Bonds5

About 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide

5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide (PubChem CID 135931570) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide
PubChem CID135931570
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C18H16ClN3O3S/c1-3-22(18(25)15-7-6-14(26-15)10(2)23)9-16-20-13-8-11(19)4-5-12(13)17(24)21-16/h4-8H,3,9H2,1-2H3,(H,20,21,24)
InChIKeyQHAIFMZHGZTDAW-UHFFFAOYSA-N
XLogP3.50
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzoyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylbenzamide
CID 135854786
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-fluorophenyl)propanamide
CID 135888041
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-chlorophenoxy)-N-ethylpropanamide
CID 135941956
4-(4-acetylphenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylbutanamide
CID 135775979
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide
CID 135697629
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-phenylbutanamide
CID 135903797
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2,6-dimethylphenoxy)-N-ethylacetamide
CID 135875142
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(3-chlorophenoxy)-N-ethylacetamide
CID 135875144
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-N-propylprop-2-enamide
CID 135579923
2-(2-bromo-4-chlorophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylacetamide
CID 135875145
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide
CID 135875186

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide (CID 135931570) is 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(C(C)=O)s1.
What is the InChIKey of 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide?
The InChIKey is QHAIFMZHGZTDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-3-22(18(25)15-7-6-14(26-15)10(2)23)9-16-20-13-8-11(19)4-5-12(13)17(24)21-16/h4-8H,3,9H2,1-2H3,(H,20,21,24).
What are the key properties of 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide?
5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide is sourced from PubChem (CID 135931570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).