3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

C27H30N4O4S — CID 25025282

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccncn4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H30N4O4S/c1-16(2)31(26(33)19-6-4-17(3)5-7-19)22-14-23(36-24(22)27(34)35)18-8-10-20(11-9-18)30-25(32)21-12-13-28-15-29-21/h8-17,19H,4-7H2,1-3H3,(H,30,32)(H,34,35)
InChIKeyAQYAVJJRVLAIDU-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.72
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 25025282) 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-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID25025282
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccncn4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H30N4O4S/c1-16(2)31(26(33)19-6-4-17(3)5-7-19)22-14-23(36-24(22)27(34)35)18-8-10-20(11-9-18)30-25(32)21-12-13-28-15-29-21/h8-17,19H,4-7H2,1-3H3,(H,30,32)(H,34,35)
InChIKeyAQYAVJJRVLAIDU-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-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 25025282) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4ccncn4)cc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is AQYAVJJRVLAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-16(2)31(26(33)19-6-4-17(3)5-7-19)22-14-23(36-24(22)27(34)35)18-8-10-20(11-9-18)30-25(32)21-12-13-28-15-29-21/h8-17,19H,4-7H2,1-3H3,(H,30,32)(H,34,35).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(pyrimidine-4-carbonylamino)phenyl]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-[4-(pyrimidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25025282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).