2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid

C14H10O4S4 — CID 88727849

IUPAC2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccsc1)SSC(=Cc1ccsc1)C(=O)O
InChIInChI=1S/C14H10O4S4/c15-13(16)11(5-9-1-3-19-7-9)21-22-12(14(17)18)6-10-2-4-20-8-10/h1-8H,(H,15,16)(H,17,18)
InChIKeyOQQYJXSTMIUGIN-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.74
Rot. Bonds7

About 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid

2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid (PubChem CID 88727849) has the molecular formula C14H10O4S4 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid
PubChem CID88727849
Molecular FormulaC14H10O4S4
Molecular Weight370.50 g/mol
Exact Mass369.95
IUPAC Name2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccsc1)SSC(=Cc1ccsc1)C(=O)O
InChIInChI=1S/C14H10O4S4/c15-13(16)11(5-9-1-3-19-7-9)21-22-12(14(17)18)6-10-2-4-20-8-10/h1-8H,(H,15,16)(H,17,18)
InChIKeyOQQYJXSTMIUGIN-UHFFFAOYSA-N
XLogP4.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(3-Thienyl)-2-propenoic acid
CID 735793
2-Propenoic acid, 3-(3-thienyl)-
CID 102020
(Z)-2-sulfanyl-3-thiophen-3-ylprop-2-enoic acid
CID 12475297
(E)-3-thiophen-3-ylprop-2-enoate
CID 5566013
2-[(1-Carboxy-2-thiophen-2-ylethenyl)disulfanyl]-3-thiophen-2-ylprop-2-enoic acid
CID 53897213
(Z)-3-deuterio-3-thiophen-3-yl-2-trimethylsilylprop-2-enoic acid
CID 178341223
2-Fluoro-3-thiophen-3-ylprop-2-enoic acid
CID 79725578
(Z)-2-fluoro-3-thiophen-3-ylprop-2-enoic acid
CID 131447355
(E)-3-[4-[(E)-2-carboxyethenyl]thiophen-3-yl]prop-2-enoic acid
CID 100984946
(Z)-3-(3-thienyl)prop-2-enoic acid
CID 1713672
(2E,4E,6E,8E)-3,7-dimethyl-9-thiophen-3-ylnona-2,4,6,8-tetraenoic acid
CID 15160093
2-[(E)-3-thiophen-3-ylprop-2-enyl]sulfanylacetic acid
CID 19917069

Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid?
The IUPAC name of 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid (CID 88727849) is 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid.
What is the SMILES notation for 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid?
The canonical SMILES for 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid is O=C(O)C(=Cc1ccsc1)SSC(=Cc1ccsc1)C(=O)O.
What is the InChIKey of 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid?
The InChIKey is OQQYJXSTMIUGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S4/c15-13(16)11(5-9-1-3-19-7-9)21-22-12(14(17)18)6-10-2-4-20-8-10/h1-8H,(H,15,16)(H,17,18).
What are the key properties of 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid?
2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid has a molecular weight of 370.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-2-thiophen-3-ylethenyl)disulfanyl]-3-thiophen-3-ylprop-2-enoic acid is sourced from PubChem (CID 88727849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).