3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide

C23H20ClN3O4S — CID 1457967

IUPAC3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2nc(C3CCC3)n(NC(=O)c3sc4ccccc4c3Cl)c(=O)c2cc1OC
InChIInChI=1S/C23H20ClN3O4S/c1-30-16-10-14-15(11-17(16)31-2)25-21(12-6-5-7-12)27(23(14)29)26-22(28)20-19(24)13-8-3-4-9-18(13)32-20/h3-4,8-12H,5-7H2,1-2H3,(H,26,28)
InChIKeyORAYQGBAYKATAS-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.93
Rot. Bonds5

About 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 1457967) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID1457967
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Name3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2nc(C3CCC3)n(NC(=O)c3sc4ccccc4c3Cl)c(=O)c2cc1OC
InChIInChI=1S/C23H20ClN3O4S/c1-30-16-10-14-15(11-17(16)31-2)25-21(12-6-5-7-12)27(23(14)29)26-22(28)20-19(24)13-8-3-4-9-18(13)32-20/h3-4,8-12H,5-7H2,1-2H3,(H,26,28)
InChIKeyORAYQGBAYKATAS-UHFFFAOYSA-N
XLogP4.93
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyclopropyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-2-methylbenzamide
CID 1457899
N-(2-cyclopropyl-4-oxoquinazolin-3-yl)-3,4-dimethoxybenzamide
CID 3226460
N-(7-chloro-2-cyclobutyl-4-oxoquinazolin-3-yl)benzamide
CID 6487223
N-(2-cyclopropyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methoxycyclohexane-1-carboxamide
CID 1457930
N-(2-cyclobutyl-4-oxoquinazolin-3-yl)-2-ethoxybenzamide
CID 650215
3-chloro-N-(2-methoxydibenzofuran-3-yl)-1-benzothiophene-2-carboxamide
CID 3922547
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3-chloro-N-(2-methylquinolin-4-yl)-1-benzothiophene-2-carboxamide
CID 14906132
3-chloro-N-cyclopentyloxy-1-benzothiophene-2-carboxamide
CID 83201945
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23654864
3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 889632
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 39725242

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide (CID 1457967) is 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide is COc1cc2nc(C3CCC3)n(NC(=O)c3sc4ccccc4c3Cl)c(=O)c2cc1OC.
What is the InChIKey of 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is ORAYQGBAYKATAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-30-16-10-14-15(11-17(16)31-2)25-21(12-6-5-7-12)27(23(14)29)26-22(28)20-19(24)13-8-3-4-9-18(13)32-20/h3-4,8-12H,5-7H2,1-2H3,(H,26,28).
What are the key properties of 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 469.95 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyclobutyl-6,7-dimethoxy-4-oxoquinazolin-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1457967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).