3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid

C21H25NO3S — CID 506528

IUPAC3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCCCC1)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H25NO3S/c1-14(2)22(20(23)16-11-7-4-8-12-16)17-13-18(26-19(17)21(24)25)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3,(H,24,25)
InChIKeyJODZOJIVVZXQBC-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.43
Rot. Bonds5

About 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid

3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 506528) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID506528
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCCCC1)c1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C21H25NO3S/c1-14(2)22(20(23)16-11-7-4-8-12-16)17-13-18(26-19(17)21(24)25)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3,(H,24,25)
InChIKeyJODZOJIVVZXQBC-UHFFFAOYSA-N
XLogP5.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid (CID 506528) is 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid is CC(C)N(C(=O)C1CCCCC1)c1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is JODZOJIVVZXQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-14(2)22(20(23)16-11-7-4-8-12-16)17-13-18(26-19(17)21(24)25)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 371.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 506528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).