5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide

C27H26N4O3S — CID 167512110

IUPAC5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncc(C(=O)NC2CCC(O)C2)cc1NC(=O)c1csc2ccccc12
InChIInChI=1S/C27H26N4O3S/c1-16-6-2-4-8-22(16)30-25-23(31-27(34)21-15-35-24-9-5-3-7-20(21)24)12-17(14-28-25)26(33)29-18-10-11-19(32)13-18/h2-9,12,14-15,18-19,32H,10-11,13H2,1H3,(H,28,30)(H,29,33)(H,31,34)
InChIKeyXSSMDQNXRPAZOZ-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.24
Rot. Bonds6

About 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide

5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide (PubChem CID 167512110) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide
PubChem CID167512110
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncc(C(=O)NC2CCC(O)C2)cc1NC(=O)c1csc2ccccc12
InChIInChI=1S/C27H26N4O3S/c1-16-6-2-4-8-22(16)30-25-23(31-27(34)21-15-35-24-9-5-3-7-20(21)24)12-17(14-28-25)26(33)29-18-10-11-19(32)13-18/h2-9,12,14-15,18-19,32H,10-11,13H2,1H3,(H,28,30)(H,29,33)(H,31,34)
InChIKeyXSSMDQNXRPAZOZ-UHFFFAOYSA-N
XLogP5.24
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide?
The IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide (CID 167512110) is 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide?
The canonical SMILES for 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide is Cc1ccccc1Nc1ncc(C(=O)NC2CCC(O)C2)cc1NC(=O)c1csc2ccccc12.
What is the InChIKey of 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide?
The InChIKey is XSSMDQNXRPAZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-16-6-2-4-8-22(16)30-25-23(31-27(34)21-15-35-24-9-5-3-7-20(21)24)12-17(14-28-25)26(33)29-18-10-11-19(32)13-18/h2-9,12,14-15,18-19,32H,10-11,13H2,1H3,(H,28,30)(H,29,33)(H,31,34).
What are the key properties of 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide?
5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 167512110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).