3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid

C29H33N3O4S — CID 25026077

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3cc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)O)s3)cc2)ccn1
InChIInChI=1S/C29H33N3O4S/c1-17(2)32(28(34)21-7-5-18(3)6-8-21)24-16-25(37-26(24)29(35)36)20-9-11-23(12-10-20)31-27(33)22-13-14-30-19(4)15-22/h9-18,21H,5-8H2,1-4H3,(H,31,33)(H,35,36)
InChIKeyDDWMHXIFOUDVQX-UHFFFAOYSA-N
MW519.67 g/mol
LogP6.64
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 25026077) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID25026077
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3cc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)O)s3)cc2)ccn1
InChIInChI=1S/C29H33N3O4S/c1-17(2)32(28(34)21-7-5-18(3)6-8-21)24-16-25(37-26(24)29(35)36)20-9-11-23(12-10-20)31-27(33)22-13-14-30-19(4)15-22/h9-18,21H,5-8H2,1-4H3,(H,31,33)(H,35,36)
InChIKeyDDWMHXIFOUDVQX-UHFFFAOYSA-N
XLogP6.64
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid (CID 25026077) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid is Cc1cc(C(=O)Nc2ccc(-c3cc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)O)s3)cc2)ccn1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is DDWMHXIFOUDVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-17(2)32(28(34)21-7-5-18(3)6-8-21)24-16-25(37-26(24)29(35)36)20-9-11-23(12-10-20)31-27(33)22-13-14-30-19(4)15-22/h9-18,21H,5-8H2,1-4H3,(H,31,33)(H,35,36).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 519.67 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-[(2-methylpyridine-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25026077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).