3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate

C8H8NO3S2- — CID 3703384

IUPAC3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(NC(CS)C(=O)[O-])c1cccs1
InChIInChI=1S/C8H9NO3S2/c10-7(6-2-1-3-14-6)9-5(4-13)8(11)12/h1-3,5,13H,4H2,(H,9,10)(H,11,12)/p-1
InChIKeyZMDATQAKXMSXGA-UHFFFAOYSA-M
MW230.29 g/mol
LogP-0.47
Rot. Bonds4

About 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate

3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 3703384) has the molecular formula C8H8NO3S2- and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID3703384
Molecular FormulaC8H8NO3S2-
Molecular Weight230.29 g/mol
Exact Mass230.00
IUPAC Name3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(NC(CS)C(=O)[O-])c1cccs1
InChIInChI=1S/C8H9NO3S2/c10-7(6-2-1-3-14-6)9-5(4-13)8(11)12/h1-3,5,13H,4H2,(H,9,10)(H,11,12)/p-1
InChIKeyZMDATQAKXMSXGA-UHFFFAOYSA-M
XLogP-0.47
TPSA69.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
2-(thiophene-2-carbonylamino)butanedioic acid
CID 18517511
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
3-amino-3-(thiophene-2-carbonylamino)propanoic acid
CID 67329386
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
(2R)-3-(carboxymethylsulfanyl)-2-(thiophene-2-carbonylamino)propanoic acid
CID 71402009
2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 108796380
N-(2-aminoethyl)thiophene-2-carboxamide
CID 4649097
N-(dicyanomethyl)thiophene-2-carboxamide
CID 22299074
N-sulfanylthiophene-2-carboxamide
CID 87476143

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate (CID 3703384) is 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate is O=C(NC(CS)C(=O)[O-])c1cccs1.
What is the InChIKey of 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is ZMDATQAKXMSXGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO3S2/c10-7(6-2-1-3-14-6)9-5(4-13)8(11)12/h1-3,5,13H,4H2,(H,9,10)(H,11,12)/p-1.
What are the key properties of 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate?
3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 230.29 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 3703384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).