4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid

C15H18N2O2S2 — CID 79131684

IUPAC4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2ccn(C3CCCCC3)n2)cs1
InChIInChI=1S/C15H18N2O2S2/c18-15(19)14-8-13(10-21-14)20-9-11-6-7-17(16-11)12-4-2-1-3-5-12/h6-8,10,12H,1-5,9H2,(H,18,19)
InChIKeyYUHDMRWAMOLFFL-UHFFFAOYSA-N
MW322.46 g/mol
LogP4.44
Rot. Bonds5

About 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79131684) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79131684
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2ccn(C3CCCCC3)n2)cs1
InChIInChI=1S/C15H18N2O2S2/c18-15(19)14-8-13(10-21-14)20-9-11-6-7-17(16-11)12-4-2-1-3-5-12/h6-8,10,12H,1-5,9H2,(H,18,19)
InChIKeyYUHDMRWAMOLFFL-UHFFFAOYSA-N
XLogP4.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776982
3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133685
[3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]methanol
CID 66347197
2-amino-2-[(1-cyclohexylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 64776979
4-cyclohexylsulfanylthiophene-2-carboxylic acid
CID 79149674
2-chloro-4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]aniline
CID 79149861
2-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenol
CID 64779027
2-[4-[(1-cyclopentylpyrazol-3-yl)methyl]piperazin-1-yl]acetic acid
CID 64785188
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid
CID 66135793
2-[1-[(1-cyclopentylpyrazol-3-yl)methyl]azetidin-3-yl]acetic acid
CID 64784425
4-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanylthiophene-2-carboxylic acid
CID 79131992
(2S)-2-amino-3-(1-cyclohexylpyrazol-3-yl)propanoic acid
CID 106702721

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79131684) is 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCc2ccn(C3CCCCC3)n2)cs1.
What is the InChIKey of 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is YUHDMRWAMOLFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c18-15(19)14-8-13(10-21-14)20-9-11-6-7-17(16-11)12-4-2-1-3-5-12/h6-8,10,12H,1-5,9H2,(H,18,19).
What are the key properties of 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 322.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79131684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).