N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C16H16N2O2S — CID 79212938

IUPACN-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(N)c(NC(=O)C2CSc3ccccc32)c1
InChIInChI=1S/C16H16N2O2S/c1-20-10-6-7-13(17)14(8-10)18-16(19)12-9-21-15-5-3-2-4-11(12)15/h2-8,12H,9,17H2,1H3,(H,18,19)
InChIKeyQQRHJVXYICSWKD-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.11
Rot. Bonds3

About N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79212938) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79212938
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(N)c(NC(=O)C2CSc3ccccc32)c1
InChIInChI=1S/C16H16N2O2S/c1-20-10-6-7-13(17)14(8-10)18-16(19)12-9-21-15-5-3-2-4-11(12)15/h2-8,12H,9,17H2,1H3,(H,18,19)
InChIKeyQQRHJVXYICSWKD-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-methoxyphenyl)cyclobutanecarboxamide;hydrochloride
CID 119421373
N-(2-amino-5-methoxyphenyl)-2-(2-methylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119421487
2,3-dihydro-1-benzothiophen-3-yl-(2,4-dimethoxyphenyl)methanone
CID 105097775
N-(2-amino-5-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide;hydrochloride
CID 119421357
N-(2-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213644
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
N-[2-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114298085
(3R)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 95771444
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993536
5-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3-methylthiophene-2-carboxylic acid
CID 79213967
N-(2-amino-5-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119420928
N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113268388

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79212938) is N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is COc1ccc(N)c(NC(=O)C2CSc3ccccc32)c1.
What is the InChIKey of N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is QQRHJVXYICSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-10-6-7-13(17)14(8-10)18-16(19)12-9-21-15-5-3-2-4-11(12)15/h2-8,12H,9,17H2,1H3,(H,18,19).
What are the key properties of N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79212938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).