N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H32N2O2S — CID 68904040

IUPACN-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2c1CCCC2
InChIInChI=1S/C21H32N2O2S/c1-6-7-12-22-17(24)15-13-10-8-9-11-14(13)26-19(15)23-18(25)16-20(2,3)21(16,4)5/h16H,6-12H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyQAEZVFQYHCSCPW-UHFFFAOYSA-N
MW376.57 g/mol
LogP4.78
Rot. Bonds6

About N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 68904040) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID68904040
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC NameN-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2c1CCCC2
InChIInChI=1S/C21H32N2O2S/c1-6-7-12-22-17(24)15-13-10-8-9-11-14(13)26-19(15)23-18(25)16-20(2,3)21(16,4)5/h16H,6-12H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyQAEZVFQYHCSCPW-UHFFFAOYSA-N
XLogP4.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxypentyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904162
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
N-methyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68909831
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 68906817
N-(3-hydroxypropyl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 68910178
2-N-[3-(pentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexane-1,2-dicarboxamide
CID 167066271
N-(3-methoxypropyl)-2-[(2-methylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 78802000
N-butyl-2-[(2-naphthalen-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7536904
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779
2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 146284583
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]oxane-4-carboxamide
CID 31967351
2-[[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1328574

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 68904040) is N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2c1CCCC2.
What is the InChIKey of N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QAEZVFQYHCSCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-6-7-12-22-17(24)15-13-10-8-9-11-14(13)26-19(15)23-18(25)16-20(2,3)21(16,4)5/h16H,6-12H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 376.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 68904040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).