(6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H20N2OS — CID 747208

IUPAC(6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N)sc3c2CC[C@H](C)C3)c1
InChIInChI=1S/C17H20N2OS/c1-10-4-3-5-12(8-10)19-17(20)15-13-7-6-11(2)9-14(13)21-16(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyCFBPXYBBEPZISZ-NSHDSACASA-N
MW300.43 g/mol
LogP4.02
Rot. Bonds2

About (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 747208) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID747208
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N)sc3c2CC[C@H](C)C3)c1
InChIInChI=1S/C17H20N2OS/c1-10-4-3-5-12(8-10)19-17(20)15-13-7-6-11(2)9-14(13)21-16(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyCFBPXYBBEPZISZ-NSHDSACASA-N
XLogP4.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17379210
(6R)-6-methyl-N-(3-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1350850
(6R)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1367002
methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718762
(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935
2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5116035
methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756506
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
CID 991311
(6S)-2-amino-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325519
(6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1372032
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(3-methylphenyl)acetamide
CID 2793203

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 747208) is (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(NC(=O)c2c(N)sc3c2CC[C@H](C)C3)c1.
What is the InChIKey of (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CFBPXYBBEPZISZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2OS/c1-10-4-3-5-12(8-10)19-17(20)15-13-7-6-11(2)9-14(13)21-16(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 300.43 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-methyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 747208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).