2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H18N2OS — CID 802301

IUPAC2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C16H18N2OS/c17-15-14(12-8-4-5-9-13(12)20-15)16(19)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,17H2,(H,18,19)
InChIKeyZYOUJZMRHKGFLP-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.14
Rot. Bonds3

About 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 802301) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID802301
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIInChI=1S/C16H18N2OS/c17-15-14(12-8-4-5-9-13(12)20-15)16(19)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,17H2,(H,18,19)
InChIKeyZYOUJZMRHKGFLP-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 215639
N,N-Diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1190625
6-Tert-butyl-2-[(2,6-difluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3604361
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 700253
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
2-amino-N-phenethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 830161
2-amino-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2063322
2-(3-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 690904
2-((4-(1,1-Dimethylethyl)benzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxamide
CID 984977
5,6,7,8-Tetrahydro-2-phenyl(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 209396
5-Methyl-6-phenylthieno[2,3-d]pyrimidin-4(1H)-one
CID 673139
N-(3-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxamide
CID 1190622

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 802301) is 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2.
What is the InChIKey of 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZYOUJZMRHKGFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c17-15-14(12-8-4-5-9-13(12)20-15)16(19)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,17H2,(H,18,19).
What are the key properties of 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 802301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).