2-(thiophene-2-carbonylamino)butanedioic acid

C9H9NO5S — CID 18517511

IUPAC2-(thiophene-2-carbonylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C9H9NO5S/c11-7(12)4-5(9(14)15)10-8(13)6-2-1-3-16-6/h1-3,5H,4H2,(H,10,13)(H,11,12)(H,14,15)
InChIKeyHOIHNBFYAMTVJV-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.41
Rot. Bonds5

About 2-(thiophene-2-carbonylamino)butanedioic acid

2-(thiophene-2-carbonylamino)butanedioic acid (PubChem CID 18517511) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(thiophene-2-carbonylamino)butanedioic acid.

Molecular Properties

Compound Name2-(thiophene-2-carbonylamino)butanedioic acid
PubChem CID18517511
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-(thiophene-2-carbonylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C9H9NO5S/c11-7(12)4-5(9(14)15)10-8(13)6-2-1-3-16-6/h1-3,5H,4H2,(H,10,13)(H,11,12)(H,14,15)
InChIKeyHOIHNBFYAMTVJV-UHFFFAOYSA-N
XLogP0.41
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377
(2R)-3-(carboxymethylsulfanyl)-2-(thiophene-2-carbonylamino)propanoic acid
CID 71402009
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
3-amino-3-(thiophene-2-carbonylamino)propanoic acid
CID 67329386
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
(3R)-3-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 969744
3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3703384
2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid
CID 78910337
2-methyl-6-(thiophene-2-carbonylamino)heptanoic acid
CID 65285828
(3R)-3-(4-aminophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 141022338
(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 106931658
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594

Frequently Asked Questions

What is the IUPAC name of 2-(thiophene-2-carbonylamino)butanedioic acid?
The IUPAC name of 2-(thiophene-2-carbonylamino)butanedioic acid (CID 18517511) is 2-(thiophene-2-carbonylamino)butanedioic acid.
What is the SMILES notation for 2-(thiophene-2-carbonylamino)butanedioic acid?
The canonical SMILES for 2-(thiophene-2-carbonylamino)butanedioic acid is O=C(O)CC(NC(=O)c1cccs1)C(=O)O.
What is the InChIKey of 2-(thiophene-2-carbonylamino)butanedioic acid?
The InChIKey is HOIHNBFYAMTVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-7(12)4-5(9(14)15)10-8(13)6-2-1-3-16-6/h1-3,5H,4H2,(H,10,13)(H,11,12)(H,14,15).
What are the key properties of 2-(thiophene-2-carbonylamino)butanedioic acid?
2-(thiophene-2-carbonylamino)butanedioic acid has a molecular weight of 243.24 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophene-2-carbonylamino)butanedioic acid is sourced from PubChem (CID 18517511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).