2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H22N2O2S2 — CID 171681933

IUPAC2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1cccs1)c1c(NC(=O)C2CCC2)sc2c1CCCC2
InChIInChI=1S/C19H22N2O2S2/c22-17(12-5-3-6-12)21-19-16(14-8-1-2-9-15(14)25-19)18(23)20-11-13-7-4-10-24-13/h4,7,10,12H,1-3,5-6,8-9,11H2,(H,20,23)(H,21,22)
InChIKeySRWGROAQXLHKIO-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.36
Rot. Bonds5

About 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 171681933) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID171681933
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1cccs1)c1c(NC(=O)C2CCC2)sc2c1CCCC2
InChIInChI=1S/C19H22N2O2S2/c22-17(12-5-3-6-12)21-19-16(14-8-1-2-9-15(14)25-19)18(23)20-11-13-7-4-10-24-13/h4,7,10,12H,1-3,5-6,8-9,11H2,(H,20,23)(H,21,22)
InChIKeySRWGROAQXLHKIO-UHFFFAOYSA-N
XLogP4.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681940
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590
2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859104
4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 22133063
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 70088395
methyl N-[2-[(2-thiophen-2-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41340129
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41100044
N-(4-methoxyphenyl)-2-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5140977
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
2-(cyclopropanecarbonylamino)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475021
ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride
CID 163325865

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 171681933) is 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1cccs1)c1c(NC(=O)C2CCC2)sc2c1CCCC2.
What is the InChIKey of 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SRWGROAQXLHKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c22-17(12-5-3-6-12)21-19-16(14-8-1-2-9-15(14)25-19)18(23)20-11-13-7-4-10-24-13/h4,7,10,12H,1-3,5-6,8-9,11H2,(H,20,23)(H,21,22).
What are the key properties of 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 171681933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).