N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

C21H20N4O2S — CID 171347996

IUPACN-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1ccccn1)CCCC2)c1cccnc1
InChIInChI=1S/C21H20N4O2S/c26-19(14-6-5-10-22-12-14)25-21-18(16-8-1-2-9-17(16)28-21)20(27)24-13-15-7-3-4-11-23-15/h3-7,10-12H,1-2,8-9,13H2,(H,24,27)(H,25,26)
InChIKeyGQQVLRFJWVPNLD-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.60
Rot. Bonds5

About N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide

N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 171347996) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID171347996
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCc1ccccn1)CCCC2)c1cccnc1
InChIInChI=1S/C21H20N4O2S/c26-19(14-6-5-10-22-12-14)25-21-18(16-8-1-2-9-17(16)28-21)20(27)24-13-15-7-3-4-11-23-15/h3-7,10-12H,1-2,8-9,13H2,(H,24,27)(H,25,26)
InChIKeyGQQVLRFJWVPNLD-UHFFFAOYSA-N
XLogP3.60
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 171347996) is N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is O=C(Nc1sc2c(c1C(=O)NCc1ccccn1)CCCC2)c1cccnc1.
What is the InChIKey of N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is GQQVLRFJWVPNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-19(14-6-5-10-22-12-14)25-21-18(16-8-1-2-9-17(16)28-21)20(27)24-13-15-7-3-4-11-23-15/h3-7,10-12H,1-2,8-9,13H2,(H,24,27)(H,25,26).
What are the key properties of N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyridin-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171347996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).