N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide

C17H16N4O2S — CID 2987434

IUPACN'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide
SMILESN#Cc1c(NC(=O)C(=O)NCc2ccncc2)sc2c1CCCC2
InChIInChI=1S/C17H16N4O2S/c18-9-13-12-3-1-2-4-14(12)24-17(13)21-16(23)15(22)20-10-11-5-7-19-8-6-11/h5-8H,1-4,10H2,(H,20,22)(H,21,23)
InChIKeyKNCVKQNNICSBAY-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.15
Rot. Bonds3

About N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide

N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide (PubChem CID 2987434) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide
PubChem CID2987434
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide
SMILESN#Cc1c(NC(=O)C(=O)NCc2ccncc2)sc2c1CCCC2
InChIInChI=1S/C17H16N4O2S/c18-9-13-12-3-1-2-4-14(12)24-17(13)21-16(23)15(22)20-10-11-5-7-19-8-6-11/h5-8H,1-4,10H2,(H,20,22)(H,21,23)
InChIKeyKNCVKQNNICSBAY-UHFFFAOYSA-N
XLogP2.15
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide?
The IUPAC name of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide (CID 2987434) is N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide.
What is the SMILES notation for N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide?
The canonical SMILES for N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide is N#Cc1c(NC(=O)C(=O)NCc2ccncc2)sc2c1CCCC2.
What is the InChIKey of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide?
The InChIKey is KNCVKQNNICSBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c18-9-13-12-3-1-2-4-14(12)24-17(13)21-16(23)15(22)20-10-11-5-7-19-8-6-11/h5-8H,1-4,10H2,(H,20,22)(H,21,23).
What are the key properties of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide?
N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide has a molecular weight of 340.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)oxamide is sourced from PubChem (CID 2987434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).