2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H24N4O2S — CID 171681955

IUPAC2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC(=O)Nc1sc2c(c1C(=O)NCc1cn(C)cn1)CCCC2
InChIInChI=1S/C18H24N4O2S/c1-3-6-15(23)21-18-16(13-7-4-5-8-14(13)25-18)17(24)19-9-12-10-22(2)11-20-12/h10-11H,3-9H2,1-2H3,(H,19,24)(H,21,23)
InChIKeyLFGBSVOGAZIKSP-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.03
Rot. Bonds6

About 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 171681955) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID171681955
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCC(=O)Nc1sc2c(c1C(=O)NCc1cn(C)cn1)CCCC2
InChIInChI=1S/C18H24N4O2S/c1-3-6-15(23)21-18-16(13-7-4-5-8-14(13)25-18)17(24)19-9-12-10-22(2)11-20-12/h10-11H,3-9H2,1-2H3,(H,19,24)(H,21,23)
InChIKeyLFGBSVOGAZIKSP-UHFFFAOYSA-N
XLogP3.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3344024
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 46998064
N-butyl-2-[(2-naphthalen-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7536904
2-(hexanoylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68743533
5-oxo-5-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]pentanoic acid
CID 17379597
2-acetamido-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681949
N-benzyl-2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1282986
2-[[2-(5-chloro-1-benzofuran-3-yl)acetyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860937
ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521928
N-(pyridin-3-ylmethyl)-2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3335708

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 171681955) is 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCC(=O)Nc1sc2c(c1C(=O)NCc1cn(C)cn1)CCCC2.
What is the InChIKey of 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LFGBSVOGAZIKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-6-15(23)21-18-16(13-7-4-5-8-14(13)25-18)17(24)19-9-12-10-22(2)11-20-12/h10-11H,3-9H2,1-2H3,(H,19,24)(H,21,23).
What are the key properties of 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 171681955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).