4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide

C27H28N4O2S — CID 71450426

IUPAC4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide
SMILESCC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3s2)cc(C(=O)NCCc2ccccn2)n1
InChIInChI=1S/C27H28N4O2S/c1-17(2)18(3)30-27(33)23-15-20(25-16-19-8-4-5-10-24(19)34-25)14-22(31-23)26(32)29-13-11-21-9-6-7-12-28-21/h4-10,12,14-18H,11,13H2,1-3H3,(H,29,32)(H,30,33)/t18-/m1/s1
InChIKeyUAXRKPNQPBCKPS-GOSISDBHSA-N
MW472.61 g/mol
LogP5.11
Rot. Bonds8

About 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide

4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide (PubChem CID 71450426) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide
PubChem CID71450426
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide
SMILESCC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3s2)cc(C(=O)NCCc2ccccn2)n1
InChIInChI=1S/C27H28N4O2S/c1-17(2)18(3)30-27(33)23-15-20(25-16-19-8-4-5-10-24(19)34-25)14-22(31-23)26(32)29-13-11-21-9-6-7-12-28-21/h4-10,12,14-18H,11,13H2,1-3H3,(H,29,32)(H,30,33)/t18-/m1/s1
InChIKeyUAXRKPNQPBCKPS-GOSISDBHSA-N
XLogP5.11
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide?
The IUPAC name of 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide (CID 71450426) is 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide is CC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3s2)cc(C(=O)NCCc2ccccn2)n1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide?
The InChIKey is UAXRKPNQPBCKPS-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-17(2)18(3)30-27(33)23-15-20(25-16-19-8-4-5-10-24(19)34-25)14-22(31-23)26(32)29-13-11-21-9-6-7-12-28-21/h4-10,12,14-18H,11,13H2,1-3H3,(H,29,32)(H,30,33)/t18-/m1/s1.
What are the key properties of 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide?
4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide has a molecular weight of 472.61 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-6-N-[(2R)-3-methylbutan-2-yl]-2-N-(2-pyridin-2-ylethyl)pyridine-2,6-dicarboxamide is sourced from PubChem (CID 71450426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).