5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C19H22FNO3S — CID 70837915

IUPAC5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)Nc2cc(C3=CCC(F)C=C3)sc2C(=O)O)CC1
InChIInChI=1S/C19H22FNO3S/c1-11-2-4-13(5-3-11)18(22)21-15-10-16(25-17(15)19(23)24)12-6-8-14(20)9-7-12/h6-8,10-11,13-14H,2-5,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyZAUBCFFMLNZQKN-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.89
Rot. Bonds4

About 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 70837915) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID70837915
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)Nc2cc(C3=CCC(F)C=C3)sc2C(=O)O)CC1
InChIInChI=1S/C19H22FNO3S/c1-11-2-4-13(5-3-11)18(22)21-15-10-16(25-17(15)19(23)24)12-6-8-14(20)9-7-12/h6-8,10-11,13-14H,2-5,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyZAUBCFFMLNZQKN-UHFFFAOYSA-N
XLogP4.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 70837915) is 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)Nc2cc(C3=CCC(F)C=C3)sc2C(=O)O)CC1.
What is the InChIKey of 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is ZAUBCFFMLNZQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-11-2-4-13(5-3-11)18(22)21-15-10-16(25-17(15)19(23)24)12-6-8-14(20)9-7-12/h6-8,10-11,13-14H,2-5,9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-[(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70837915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).