N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide

C17H16N2OS — CID 103109994

IUPACN-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide
SMILESCc1c(N)cccc1CNC(=O)c1csc2ccccc12
InChIInChI=1S/C17H16N2OS/c1-11-12(5-4-7-15(11)18)9-19-17(20)14-10-21-16-8-3-2-6-13(14)16/h2-8,10H,9,18H2,1H3,(H,19,20)
InChIKeySXZMGYCSVOTPQI-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.72
Rot. Bonds3

About N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide

N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide (PubChem CID 103109994) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide
PubChem CID103109994
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide
SMILESCc1c(N)cccc1CNC(=O)c1csc2ccccc12
InChIInChI=1S/C17H16N2OS/c1-11-12(5-4-7-15(11)18)9-19-17(20)14-10-21-16-8-3-2-6-13(14)16/h2-8,10H,9,18H2,1H3,(H,19,20)
InChIKeySXZMGYCSVOTPQI-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.72
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-[(3-amino-2-methylphenyl)methyl]-3-chlorothiophene-2-carboxamide
CID 103110206
N-[(3-amino-2-methylphenyl)methyl]-2,3-dichlorobenzamide
CID 103110309
N-[(4-fluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 17173127
N-(2-ethyl-6-methylphenyl)-1-benzothiophene-3-carboxamide
CID 1247322
N-(pyridin-2-ylmethyl)-1-benzothiophene-3-carboxamide
CID 1247032
N-(2-methylsulfonylethyl)-1-benzothiophene-3-carboxamide
CID 60545184
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide
CID 103110132
N-[(3-amino-2-methylphenyl)methyl]-2-chloro-5-hydroxybenzamide
CID 106500148
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
2-amino-N-(1-benzothiophen-3-ylmethylcarbamoyl)benzamide
CID 142955391
N-[(3-amino-2-methylphenyl)methyl]-4-chloro-2-hydroxybenzamide
CID 103110241

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide (CID 103109994) is N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide is Cc1c(N)cccc1CNC(=O)c1csc2ccccc12.
What is the InChIKey of N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide?
The InChIKey is SXZMGYCSVOTPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11-12(5-4-7-15(11)18)9-19-17(20)14-10-21-16-8-3-2-6-13(14)16/h2-8,10H,9,18H2,1H3,(H,19,20).
What are the key properties of N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide?
N-[(3-amino-2-methylphenyl)methyl]-1-benzothiophene-3-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 3.72, 3 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)methyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 103109994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).