3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid

C8H9NO3S2 — CID 16777992

IUPAC3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid
SMILESO=C(NC(CS)C(=O)O)c1ccsc1
InChIInChI=1S/C8H9NO3S2/c10-7(5-1-2-14-4-5)9-6(3-13)8(11)12/h1-2,4,6,13H,3H2,(H,9,10)(H,11,12)
InChIKeyXJTMSMGIKAFFNY-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.86
Rot. Bonds4

About 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid

3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid (PubChem CID 16777992) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid
PubChem CID16777992
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC Name3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid
SMILESO=C(NC(CS)C(=O)O)c1ccsc1
InChIInChI=1S/C8H9NO3S2/c10-7(5-1-2-14-4-5)9-6(3-13)8(11)12/h1-2,4,6,13H,3H2,(H,9,10)(H,11,12)
InChIKeyXJTMSMGIKAFFNY-UHFFFAOYSA-N
XLogP0.86
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-(thiophene-3-carbonylamino)butanoic acid
CID 61244362
4-methyl-2-(thiophene-3-carbonylamino)pentanoic acid
CID 16775253
(2S)-2-(thiophene-3-carbonylamino)pentanoic acid
CID 107564268
4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656
(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 61143081
(2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid
CID 102105619
N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 97062302
methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132
(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377
N-(5-methylhexan-2-yl)thiophene-3-carboxamide
CID 134035797
2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid
CID 163988488
N-(3-oxopentan-2-yl)thiophene-3-carboxamide
CID 64992041

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid?
The IUPAC name of 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid (CID 16777992) is 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid.
What is the SMILES notation for 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid?
The canonical SMILES for 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid is O=C(NC(CS)C(=O)O)c1ccsc1.
What is the InChIKey of 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid?
The InChIKey is XJTMSMGIKAFFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S2/c10-7(5-1-2-14-4-5)9-6(3-13)8(11)12/h1-2,4,6,13H,3H2,(H,9,10)(H,11,12).
What are the key properties of 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid?
3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid has a molecular weight of 231.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid is sourced from PubChem (CID 16777992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).