4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid

C14H14N2O3S2 — CID 22418296

IUPAC4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(CS)Cc2cccnc2)cs1
InChIInChI=1S/C14H14N2O3S2/c17-13(16-11-5-12(14(18)19)21-8-11)10(7-20)4-9-2-1-3-15-6-9/h1-3,5-6,8,10,20H,4,7H2,(H,16,17)(H,18,19)
InChIKeyAXGWTPCMVIVBIW-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.57
Rot. Bonds6

About 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid

4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid (PubChem CID 22418296) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid
PubChem CID22418296
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(CS)Cc2cccnc2)cs1
InChIInChI=1S/C14H14N2O3S2/c17-13(16-11-5-12(14(18)19)21-8-11)10(7-20)4-9-2-1-3-15-6-9/h1-3,5-6,8,10,20H,4,7H2,(H,16,17)(H,18,19)
InChIKeyAXGWTPCMVIVBIW-UHFFFAOYSA-N
XLogP2.57
TPSA79.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid (CID 22418296) is 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid is O=C(O)c1cc(NC(=O)C(CS)Cc2cccnc2)cs1.
What is the InChIKey of 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid?
The InChIKey is AXGWTPCMVIVBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c17-13(16-11-5-12(14(18)19)21-8-11)10(7-20)4-9-2-1-3-15-6-9/h1-3,5-6,8,10,20H,4,7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid?
4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(pyridin-3-ylmethyl)-3-sulfanylpropanoyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 22418296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).