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

C28H28N4O3S — CID 176510250

IUPAC5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncc(C(=O)NCC2CCC(O)C2)cc1NC(=O)c1csc2ccccc12
InChIInChI=1S/C28H28N4O3S/c1-17-6-2-4-8-23(17)31-26-24(32-28(35)22-16-36-25-9-5-3-7-21(22)25)13-19(15-29-26)27(34)30-14-18-10-11-20(33)12-18/h2-9,13,15-16,18,20,33H,10-12,14H2,1H3,(H,29,31)(H,30,34)(H,32,35)
InChIKeyHSBDSDUAYOGPPK-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.49
Rot. Bonds7

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

5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide (PubChem CID 176510250) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide
PubChem CID176510250
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide
SMILESCc1ccccc1Nc1ncc(C(=O)NCC2CCC(O)C2)cc1NC(=O)c1csc2ccccc12
InChIInChI=1S/C28H28N4O3S/c1-17-6-2-4-8-23(17)31-26-24(32-28(35)22-16-36-25-9-5-3-7-21(22)25)13-19(15-29-26)27(34)30-14-18-10-11-20(33)12-18/h2-9,13,15-16,18,20,33H,10-12,14H2,1H3,(H,29,31)(H,30,34)(H,32,35)
InChIKeyHSBDSDUAYOGPPK-UHFFFAOYSA-N
XLogP5.49
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.49
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)methyl]-6-(2-methylanilino)pyridine-3-carboxamide?
The IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide (CID 176510250) is 5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide?
The canonical SMILES for 5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide is Cc1ccccc1Nc1ncc(C(=O)NCC2CCC(O)C2)cc1NC(=O)c1csc2ccccc12.
What is the InChIKey of 5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide?
The InChIKey is HSBDSDUAYOGPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-17-6-2-4-8-23(17)31-26-24(32-28(35)22-16-36-25-9-5-3-7-21(22)25)13-19(15-29-26)27(34)30-14-18-10-11-20(33)12-18/h2-9,13,15-16,18,20,33H,10-12,14H2,1H3,(H,29,31)(H,30,34)(H,32,35).
What are the key properties of 5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide?
5-(1-benzothiophene-3-carbonylamino)-N-[(3-hydroxycyclopentyl)methyl]-6-(2-methylanilino)pyridine-3-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 5.49, 7 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)methyl]-6-(2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 176510250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).