2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C17H18BrN3O2S — CID 40954200

IUPAC2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@@H](Nc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C17H18BrN3O2S/c1-9(20-11-7-5-10(18)6-8-11)16(23)21-17-14(15(19)22)12-3-2-4-13(12)24-17/h5-9,20H,2-4H2,1H3,(H2,19,22)(H,21,23)/t9-/m1/s1
InChIKeyQMMSROQHJUARRS-SECBINFHSA-N
MW408.32 g/mol
LogP3.54
Rot. Bonds5

About 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 40954200) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID40954200
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@@H](Nc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C17H18BrN3O2S/c1-9(20-11-7-5-10(18)6-8-11)16(23)21-17-14(15(19)22)12-3-2-4-13(12)24-17/h5-9,20H,2-4H2,1H3,(H2,19,22)(H,21,23)/t9-/m1/s1
InChIKeyQMMSROQHJUARRS-SECBINFHSA-N
XLogP3.54
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248777
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
2-[[(2R)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8948769
2-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55431901
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248778
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9249138
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383483
2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 114327564
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6279358

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 40954200) is 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C[C@@H](Nc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is QMMSROQHJUARRS-SECBINFHSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-9(20-11-7-5-10(18)6-8-11)16(23)21-17-14(15(19)22)12-3-2-4-13(12)24-17/h5-9,20H,2-4H2,1H3,(H2,19,22)(H,21,23)/t9-/m1/s1.
What are the key properties of 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 408.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(4-bromoanilino)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 40954200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).