5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid

C22H24FNO3S — CID 59752331

IUPAC5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1=CC[C@H](C)CC1)c1cc(-c2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C22H24FNO3S/c1-13(2)24(21(25)16-6-4-14(3)5-7-16)18-12-19(28-20(18)22(26)27)15-8-10-17(23)11-9-15/h6,8-14H,4-5,7H2,1-3H3,(H,26,27)/t14-/m0/s1
InChIKeyODZDCZNRKFRVOU-AWEZNQCLSA-N
MW401.50 g/mol
LogP5.74
Rot. Bonds5

About 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid

5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 59752331) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid
PubChem CID59752331
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1=CC[C@H](C)CC1)c1cc(-c2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C22H24FNO3S/c1-13(2)24(21(25)16-6-4-14(3)5-7-16)18-12-19(28-20(18)22(26)27)15-8-10-17(23)11-9-15/h6,8-14H,4-5,7H2,1-3H3,(H,26,27)/t14-/m0/s1
InChIKeyODZDCZNRKFRVOU-AWEZNQCLSA-N
XLogP5.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11429593
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
5-(4-furo[2,3-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627896
5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 25026277
azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 173069717
2-carboxy-5-(4-fluorophenyl)-3-(4-methyl-N-sulfinatoanilino)thiophene
CID 67299149
1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol
CID 89274940
methyl 3-[(2-acetyloxy-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(3-fluorophenyl)thiophene-2-carboxylate
CID 59752339
3-[[2-ethoxy-3-(4-methylcyclohexyl)cyclopropyl]-(oxan-4-ylmethyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 91084720
5-(4-fluorophenyl)-3-(3-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67415776
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 59752367

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid (CID 59752331) is 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid is CC(C)N(C(=O)C1=CC[C@H](C)CC1)c1cc(-c2ccc(F)cc2)sc1C(=O)O.
What is the InChIKey of 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid?
The InChIKey is ODZDCZNRKFRVOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-13(2)24(21(25)16-6-4-14(3)5-7-16)18-12-19(28-20(18)22(26)27)15-8-10-17(23)11-9-15/h6,8-14H,4-5,7H2,1-3H3,(H,26,27)/t14-/m0/s1.
What are the key properties of 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid?
5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid has a molecular weight of 401.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59752331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).