2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide

C22H22N2OS — CID 58487344

IUPAC2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(-c2c(C)sc3c2CCCC3)cn1
InChIInChI=1S/C22H22N2OS/c1-14-7-3-4-8-17(14)22(25)24-20-12-11-16(13-23-20)21-15(2)26-19-10-6-5-9-18(19)21/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,23,24,25)
InChIKeyDWKMYHAXURVIGL-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.56
Rot. Bonds3

About 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide

2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide (PubChem CID 58487344) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide
PubChem CID58487344
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(-c2c(C)sc3c2CCCC3)cn1
InChIInChI=1S/C22H22N2OS/c1-14-7-3-4-8-17(14)22(25)24-20-12-11-16(13-23-20)21-15(2)26-19-10-6-5-9-18(19)21/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,23,24,25)
InChIKeyDWKMYHAXURVIGL-UHFFFAOYSA-N
XLogP5.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide (CID 58487344) is 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(-c2c(C)sc3c2CCCC3)cn1.
What is the InChIKey of 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide?
The InChIKey is DWKMYHAXURVIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-14-7-3-4-8-17(14)22(25)24-20-12-11-16(13-23-20)21-15(2)26-19-10-6-5-9-18(19)21/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,23,24,25).
What are the key properties of 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide?
2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide has a molecular weight of 362.50 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 58487344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).