2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H24FN3O2S — CID 8977950

IUPAC2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CN(Cc2ccccc2F)C2CC2)sc2c1CCCC2
InChIInChI=1S/C21H24FN3O2S/c22-16-7-3-1-5-13(16)11-25(14-9-10-14)12-18(26)24-21-19(20(23)27)15-6-2-4-8-17(15)28-21/h1,3,5,7,14H,2,4,6,8-12H2,(H2,23,27)(H,24,26)
InChIKeyKKUJQXWEBZJTRL-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.47
Rot. Bonds7

About 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 8977950) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID8977950
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CN(Cc2ccccc2F)C2CC2)sc2c1CCCC2
InChIInChI=1S/C21H24FN3O2S/c22-16-7-3-1-5-13(16)11-25(14-9-10-14)12-18(26)24-21-19(20(23)27)15-6-2-4-8-17(15)28-21/h1,3,5,7,14H,2,4,6,8-12H2,(H2,23,27)(H,24,26)
InChIKeyKKUJQXWEBZJTRL-UHFFFAOYSA-N
XLogP3.47
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444
2-[[2-[cyclopentyl(phenylcarbamoyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43813704
2-[[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9304295
2-[[2-[acetyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1460320
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 26649156
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 8977734
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
2-[[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 32714814
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-(2,4-difluorophenyl)acetamide
CID 26651079
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9167371
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 8977950) is 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)CN(Cc2ccccc2F)C2CC2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KKUJQXWEBZJTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c22-16-7-3-1-5-13(16)11-25(14-9-10-14)12-18(26)24-21-19(20(23)27)15-6-2-4-8-17(15)28-21/h1,3,5,7,14H,2,4,6,8-12H2,(H2,23,27)(H,24,26).
What are the key properties of 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 8977950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).