2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C19H18N4OS2 — CID 2815961

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3nc4ccccc4[nH]3)c2C#N)C1
InChIInChI=1S/C19H18N4OS2/c1-11-6-7-12-13(9-20)18(26-16(12)8-11)23-17(24)10-25-19-21-14-4-2-3-5-15(14)22-19/h2-5,11H,6-8,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyFKQROFOMZRFHRF-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.35
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 2815961) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID2815961
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3nc4ccccc4[nH]3)c2C#N)C1
InChIInChI=1S/C19H18N4OS2/c1-11-6-7-12-13(9-20)18(26-16(12)8-11)23-17(24)10-25-19-21-14-4-2-3-5-15(14)22-19/h2-5,11H,6-8,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyFKQROFOMZRFHRF-UHFFFAOYSA-N
XLogP4.35
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 2815961) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC1CCc2c(sc(NC(=O)CSc3nc4ccccc4[nH]3)c2C#N)C1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is FKQROFOMZRFHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-11-6-7-12-13(9-20)18(26-16(12)8-11)23-17(24)10-25-19-21-14-4-2-3-5-15(14)22-19/h2-5,11H,6-8,10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 382.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 2815961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).