3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid

C27H30N4O4S — CID 25026681

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccccn4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H30N4O4S/c1-16(2)31(26(33)18-9-7-17(3)8-10-18)21-14-22(36-24(21)27(34)35)19-11-12-23(29-15-19)30-25(32)20-6-4-5-13-28-20/h4-6,11-18H,7-10H2,1-3H3,(H,34,35)(H,29,30,32)
InChIKeyQPNBZNAMPQUHJM-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.72
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 25026681) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid
PubChem CID25026681
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccccn4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H30N4O4S/c1-16(2)31(26(33)18-9-7-17(3)8-10-18)21-14-22(36-24(21)27(34)35)19-11-12-23(29-15-19)30-25(32)20-6-4-5-13-28-20/h4-6,11-18H,7-10H2,1-3H3,(H,34,35)(H,29,30,32)
InChIKeyQPNBZNAMPQUHJM-UHFFFAOYSA-N
XLogP5.72
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid (CID 25026681) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccccn4)nc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is QPNBZNAMPQUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-16(2)31(26(33)18-9-7-17(3)8-10-18)21-14-22(36-24(21)27(34)35)19-11-12-23(29-15-19)30-25(32)20-6-4-5-13-28-20/h4-6,11-18H,7-10H2,1-3H3,(H,34,35)(H,29,30,32).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 506.63 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyridine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25026681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).