2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile

C20H19N3OS — CID 86977589

IUPAC2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile
SMILESCC1CCc2c(C(=O)C(C#N)c3nc4ccccc4n3C)csc2C1
InChIInChI=1S/C20H19N3OS/c1-12-7-8-13-15(11-25-18(13)9-12)19(24)14(10-21)20-22-16-5-3-4-6-17(16)23(20)2/h3-6,11-12,14H,7-9H2,1-2H3
InChIKeyFLDDOXRTOXTIKJ-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.25
Rot. Bonds3

About 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile

2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile (PubChem CID 86977589) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile
PubChem CID86977589
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile
SMILESCC1CCc2c(C(=O)C(C#N)c3nc4ccccc4n3C)csc2C1
InChIInChI=1S/C20H19N3OS/c1-12-7-8-13-15(11-25-18(13)9-12)19(24)14(10-21)20-22-16-5-3-4-6-17(16)23(20)2/h3-6,11-12,14H,7-9H2,1-2H3
InChIKeyFLDDOXRTOXTIKJ-UHFFFAOYSA-N
XLogP4.25
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methanone, [5-(1-methyl-1H-benzimidazol-2-yl)-2-thienyl]phenyl-
CID 874018
3-(3-chlorobenzo[b]thiophen-2-yl)-2-(1-methyl-1H-benzo[d]imidazol-2-yl)-3-oxopropanenitrile
CID 2998581
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3319694
N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetamide
CID 4411856
2-[2-(benzimidazol-1-yl)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50905386
2-[2-(1-methylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50908380
2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 50908382
(E)-1-[1-[2-oxo-2-(p-tolyl)ethyl]benzimidazol-2-yl]-3-(2-thienyl)prop-2-en-1-one
CID 5471214
(E)-1-[1-[2-(4-chlorophenyl)-2-oxo-ethyl]benzimidazol-2-yl]-3-(2-thienyl)prop-2-en-1-one
CID 5471215
N-[3-(1-methylbenzimidazol-2-yl)phenyl]thiophene-2-carboxamide
CID 49836726
2-[2-[1-(2-Methylbenzimidazol-1-yl)ethyl]benzimidazol-1-yl]-1-thiophen-3-ylethanone
CID 53383485
N-[3-(1-ethylbenzimidazol-2-yl)phenyl]thiophene-2-carboxamide
CID 118728846

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile (CID 86977589) is 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile is CC1CCc2c(C(=O)C(C#N)c3nc4ccccc4n3C)csc2C1.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile?
The InChIKey is FLDDOXRTOXTIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-12-7-8-13-15(11-25-18(13)9-12)19(24)14(10-21)20-22-16-5-3-4-6-17(16)23(20)2/h3-6,11-12,14H,7-9H2,1-2H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile?
2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile has a molecular weight of 349.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 86977589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).