3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

C27H30FN3O4S2 — CID 68810773

IUPAC3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(NC(=O)c3cscn3)cc2)sc(C(=O)O)c1N(C(=O)C1CCC(C)(F)CC1)C(C)C
InChIInChI=1S/C27H30FN3O4S2/c1-15(2)31(25(33)18-9-11-27(4,28)12-10-18)21-16(3)22(37-23(21)26(34)35)17-5-7-19(8-6-17)30-24(32)20-13-36-14-29-20/h5-8,13-15,18H,9-12H2,1-4H3,(H,30,32)(H,34,35)
InChIKeyLEGFKNRQGKPOEO-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.79
Rot. Bonds7

About 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68810773) has the molecular formula C27H30FN3O4S2 and a molecular weight of 543.69 g/mol. Its IUPAC name is 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68810773
Molecular FormulaC27H30FN3O4S2
Molecular Weight543.69 g/mol
Exact Mass543.17
IUPAC Name3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(NC(=O)c3cscn3)cc2)sc(C(=O)O)c1N(C(=O)C1CCC(C)(F)CC1)C(C)C
InChIInChI=1S/C27H30FN3O4S2/c1-15(2)31(25(33)18-9-11-27(4,28)12-10-18)21-16(3)22(37-23(21)26(34)35)17-5-7-19(8-6-17)30-24(32)20-13-36-14-29-20/h5-8,13-15,18H,9-12H2,1-4H3,(H,30,32)(H,34,35)
InChIKeyLEGFKNRQGKPOEO-UHFFFAOYSA-N
XLogP6.79
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 68810773) is 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is Cc1c(-c2ccc(NC(=O)c3cscn3)cc2)sc(C(=O)O)c1N(C(=O)C1CCC(C)(F)CC1)C(C)C.
What is the InChIKey of 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is LEGFKNRQGKPOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S2/c1-15(2)31(25(33)18-9-11-27(4,28)12-10-18)21-16(3)22(37-23(21)26(34)35)17-5-7-19(8-6-17)30-24(32)20-13-36-14-29-20/h5-8,13-15,18H,9-12H2,1-4H3,(H,30,32)(H,34,35).
What are the key properties of 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 543.69 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-methyl-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68810773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).