(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid

C13H15NO5S — CID 61153748

IUPAC(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc2c(s1)CCC2)C(=O)O
InChIInChI=1S/C13H15NO5S/c15-11(16)5-4-8(13(18)19)14-12(17)10-6-7-2-1-3-9(7)20-10/h6,8H,1-5H2,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyLIXPJQOWGZWMPL-QMMMGPOBSA-N
MW297.33 g/mol
LogP1.28
Rot. Bonds6

About (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid

(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid (PubChem CID 61153748) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
PubChem CID61153748
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc2c(s1)CCC2)C(=O)O
InChIInChI=1S/C13H15NO5S/c15-11(16)5-4-8(13(18)19)14-12(17)10-6-7-2-1-3-9(7)20-10/h6,8H,1-5H2,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyLIXPJQOWGZWMPL-QMMMGPOBSA-N
XLogP1.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 43630338
4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 61243999
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
N-(1-amino-1-sulfanylidenebutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 61121079
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 62031929
(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid
CID 120695133
N-[(2R)-1-aminopropan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 104872897
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-(1-bromopropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114310501
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
3-cyclopropyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid
CID 81362400
(2S)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pentanedioic acid
CID 79981681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid (CID 61153748) is (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1cc2c(s1)CCC2)C(=O)O.
What is the InChIKey of (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid?
The InChIKey is LIXPJQOWGZWMPL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-11(16)5-4-8(13(18)19)14-12(17)10-6-7-2-1-3-9(7)20-10/h6,8H,1-5H2,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid?
(2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid has a molecular weight of 297.33 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanedioic acid is sourced from PubChem (CID 61153748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).