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

C16H16N2OS — CID 79213650

IUPACN-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCc1c(N)cccc1NC(=O)C1CSc2ccccc21
InChIInChI=1S/C16H16N2OS/c1-10-13(17)6-4-7-14(10)18-16(19)12-9-20-15-8-3-2-5-11(12)15/h2-8,12H,9,17H2,1H3,(H,18,19)
InChIKeyDBOFPKFANBEEJR-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.41
Rot. Bonds2

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

N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79213650) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79213650
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC NameN-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCc1c(N)cccc1NC(=O)C1CSc2ccccc21
InChIInChI=1S/C16H16N2OS/c1-10-13(17)6-4-7-14(10)18-16(19)12-9-20-15-8-3-2-5-11(12)15/h2-8,12H,9,17H2,1H3,(H,18,19)
InChIKeyDBOFPKFANBEEJR-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-methoxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212938
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-amino-4-bromo-6-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213644
(3-amino-2-methylphenyl)urea
CID 16770559
N-(2-bromo-3-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113268388
N-(3-acetylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993497
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
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
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212932

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79213650) is N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is Cc1c(N)cccc1NC(=O)C1CSc2ccccc21.
What is the InChIKey of N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is DBOFPKFANBEEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-10-13(17)6-4-7-14(10)18-16(19)12-9-20-15-8-3-2-5-11(12)15/h2-8,12H,9,17H2,1H3,(H,18,19).
What are the key properties of N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79213650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).