4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C15H19NO3S2 — CID 79132576

IUPAC4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCCN(C(=O)CSc1csc(C(=O)O)c1)C1=CCCCC1
InChIInChI=1S/C15H19NO3S2/c1-2-16(11-6-4-3-5-7-11)14(17)10-20-12-8-13(15(18)19)21-9-12/h6,8-9H,2-5,7,10H2,1H3,(H,18,19)
InChIKeyAGGXCGGTCJSMNN-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.84
Rot. Bonds6

About 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79132576) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79132576
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCCN(C(=O)CSc1csc(C(=O)O)c1)C1=CCCCC1
InChIInChI=1S/C15H19NO3S2/c1-2-16(11-6-4-3-5-7-11)14(17)10-20-12-8-13(15(18)19)21-9-12/h6,8-9H,2-5,7,10H2,1H3,(H,18,19)
InChIKeyAGGXCGGTCJSMNN-UHFFFAOYSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79132576) is 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is CCN(C(=O)CSc1csc(C(=O)O)c1)C1=CCCCC1.
What is the InChIKey of 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is AGGXCGGTCJSMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-2-16(11-6-4-3-5-7-11)14(17)10-20-12-8-13(15(18)19)21-9-12/h6,8-9H,2-5,7,10H2,1H3,(H,18,19).
What are the key properties of 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 325.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79132576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).