4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid

C15H21NO3S2 — CID 43172601

IUPAC4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CSCc2cccs2)(C(=O)O)CC1
InChIInChI=1S/C15H21NO3S2/c1-11-4-6-15(7-5-11,14(18)19)16-13(17)10-20-9-12-3-2-8-21-12/h2-3,8,11H,4-7,9-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyLWLLEQNWPVNQMT-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.13
Rot. Bonds6

About 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid

4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 43172601) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID43172601
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CSCc2cccs2)(C(=O)O)CC1
InChIInChI=1S/C15H21NO3S2/c1-11-4-6-15(7-5-11,14(18)19)16-13(17)10-20-9-12-3-2-8-21-12/h2-3,8,11H,4-7,9-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyLWLLEQNWPVNQMT-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 43172601) is 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)CSCc2cccs2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LWLLEQNWPVNQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-11-4-6-15(7-5-11,14(18)19)16-13(17)10-20-9-12-3-2-8-21-12/h2-3,8,11H,4-7,9-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 327.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43172601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).