2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H19FN2O2S2 — CID 171681940

IUPAC2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1cccs1)c1c(NC(=O)[C@H]2C[C@H]2F)sc2c1CCCC2
InChIInChI=1S/C18H19FN2O2S2/c19-13-8-12(13)16(22)21-18-15(11-5-1-2-6-14(11)25-18)17(23)20-9-10-4-3-7-24-10/h3-4,7,12-13H,1-2,5-6,8-9H2,(H,20,23)(H,21,22)/t12-,13+/m0/s1
InChIKeyHOIMDVOECHELSQ-QWHCGFSZSA-N
MW378.49 g/mol
LogP3.91
Rot. Bonds5

About 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 171681940) has the molecular formula C18H19FN2O2S2 and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID171681940
Molecular FormulaC18H19FN2O2S2
Molecular Weight378.49 g/mol
Exact Mass378.09
IUPAC Name2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1cccs1)c1c(NC(=O)[C@H]2C[C@H]2F)sc2c1CCCC2
InChIInChI=1S/C18H19FN2O2S2/c19-13-8-12(13)16(22)21-18-15(11-5-1-2-6-14(11)25-18)17(23)20-9-10-4-3-7-24-10/h3-4,7,12-13H,1-2,5-6,8-9H2,(H,20,23)(H,21,22)/t12-,13+/m0/s1
InChIKeyHOIMDVOECHELSQ-QWHCGFSZSA-N
XLogP3.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681933
2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859104
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590
methyl N-[2-[(2-thiophen-2-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 41340129
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
6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377545
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528552
ethyl 4-[[2-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate;hydrochloride
CID 163325865
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559639
2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 139582812

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 171681940) is 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1cccs1)c1c(NC(=O)[C@H]2C[C@H]2F)sc2c1CCCC2.
What is the InChIKey of 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HOIMDVOECHELSQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19FN2O2S2/c19-13-8-12(13)16(22)21-18-15(11-5-1-2-6-14(11)25-18)17(23)20-9-10-4-3-7-24-10/h3-4,7,12-13H,1-2,5-6,8-9H2,(H,20,23)(H,21,22)/t12-,13+/m0/s1.
What are the key properties of 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 378.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 171681940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).