4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid

C13H15NO2S2 — CID 175533038

IUPAC4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid
SMILESCCC(=S)C(C#N)(CCC(=O)O)Cc1cccs1
InChIInChI=1S/C13H15NO2S2/c1-2-11(17)13(9-14,6-5-12(15)16)8-10-4-3-7-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyYQPLJDRPKXBDTG-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.45
Rot. Bonds7

About 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid

4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid (PubChem CID 175533038) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid.

Molecular Properties

Compound Name4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid
PubChem CID175533038
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid
SMILESCCC(=S)C(C#N)(CCC(=O)O)Cc1cccs1
InChIInChI=1S/C13H15NO2S2/c1-2-11(17)13(9-14,6-5-12(15)16)8-10-4-3-7-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyYQPLJDRPKXBDTG-UHFFFAOYSA-N
XLogP3.45
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-methyl-3-thiophen-2-ylpropanenitrile
CID 82074760
3-amino-3-methyl-4-thiophen-2-ylbutanoic acid
CID 83531714
3-oxo-2-phenyl-2-(2-thiophen-2-ylethyl)butanenitrile
CID 66430725
5,5,5-trifluoro-1-thiophen-2-ylpentan-2-one
CID 64565094
carbonochloridic acid;2-ethylthiophene
CID 88766829
2,2-dimethyl-3-thiophen-2-ylpropanethioamide
CID 174989051
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid
CID 175045673
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
4-thiophen-2-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 174398681
4-cyano-4-phenylheptanoic acid
CID 13260830
3-[cyclopropyl-[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61437782

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid?
The IUPAC name of 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid (CID 175533038) is 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid.
What is the SMILES notation for 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid?
The canonical SMILES for 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid is CCC(=S)C(C#N)(CCC(=O)O)Cc1cccs1.
What is the InChIKey of 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid?
The InChIKey is YQPLJDRPKXBDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-2-11(17)13(9-14,6-5-12(15)16)8-10-4-3-7-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid?
4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid has a molecular weight of 281.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-sulfanylidene-4-(thiophen-2-ylmethyl)heptanoic acid is sourced from PubChem (CID 175533038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).