3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide

C16H13ClN2OS — CID 107112776

IUPAC3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)Nc3ccc(Cl)cc3)sc12
InChIInChI=1S/C16H13ClN2OS/c1-9-3-2-4-12-13(18)15(21-14(9)12)16(20)19-11-7-5-10(17)6-8-11/h2-8H,18H2,1H3,(H,19,20)
InChIKeyOJAAHPWKZVXZEE-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.70
Rot. Bonds2

About 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide

3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide (PubChem CID 107112776) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide
PubChem CID107112776
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)Nc3ccc(Cl)cc3)sc12
InChIInChI=1S/C16H13ClN2OS/c1-9-3-2-4-12-13(18)15(21-14(9)12)16(20)19-11-7-5-10(17)6-8-11/h2-8H,18H2,1H3,(H,19,20)
InChIKeyOJAAHPWKZVXZEE-UHFFFAOYSA-N
XLogP4.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N,7-dimethyl-1-benzothiophene-2-carboxamide
CID 107112750
3-amino-7-methyl-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 107112759
3-amino-N-(1-amino-1-oxopropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112859
3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113207
3-amino-7-methyl-N-(2-methylcyclopropyl)-1-benzothiophene-2-carboxamide
CID 107113001
3-amino-N-(4-hydroxybutan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113474
3-amino-7-methyl-N-pentan-2-yl-1-benzothiophene-2-carboxamide
CID 107112763
3-amino-7-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 107112841
3-amino-N,N,7-trimethyl-1-benzothiophene-2-carboxamide
CID 107112801
3-amino-N-(4-hydroxy-2-methylbutan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113658
3-amino-N-(4-chlorophenyl)-4,6-dimethylthieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 4536570
3-amino-7-methyl-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342964

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide (CID 107112776) is 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide is Cc1cccc2c(N)c(C(=O)Nc3ccc(Cl)cc3)sc12.
What is the InChIKey of 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is OJAAHPWKZVXZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-9-3-2-4-12-13(18)15(21-14(9)12)16(20)19-11-7-5-10(17)6-8-11/h2-8H,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-chlorophenyl)-7-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107112776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).