2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide

C19H30N2O2S — CID 146284583

IUPAC2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)CCC)sc2c1CC(C)(C)CC2
InChIInChI=1S/C19H30N2O2S/c1-5-7-11-20-17(23)16-13-12-19(3,4)10-9-14(13)24-18(16)21-15(22)8-6-2/h5-12H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyPMWYDMQFBLGBQW-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.53
Rot. Bonds7

About 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide

2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide (PubChem CID 146284583) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
PubChem CID146284583
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCCCCNC(=O)c1c(NC(=O)CCC)sc2c1CC(C)(C)CC2
InChIInChI=1S/C19H30N2O2S/c1-5-7-11-20-17(23)16-13-12-19(3,4)10-9-14(13)24-18(16)21-15(22)8-6-2/h5-12H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyPMWYDMQFBLGBQW-UHFFFAOYSA-N
XLogP4.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.53
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-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040
2-(butanoylamino)-N-butyl-5-morpholin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284159
2-(butanoylamino)-3-N-butyl-5-N-[2-(4-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxamide
CID 146284097
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
N-butyl-2-[(2-naphthalen-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7536904
ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine
CID 153377066
2-(butanoylamino)-N-ethyl-5-formamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284607
ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride
CID 175654115
ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521928
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide (CID 146284583) is 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide is CCCCNC(=O)c1c(NC(=O)CCC)sc2c1CC(C)(C)CC2.
What is the InChIKey of 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The InChIKey is PMWYDMQFBLGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-5-7-11-20-17(23)16-13-12-19(3,4)10-9-14(13)24-18(16)21-15(22)8-6-2/h5-12H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide?
2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide has a molecular weight of 350.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146284583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).