3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

C19H12ClN3OS — CID 2998581

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21
InChIInChI=1S/C19H12ClN3OS/c1-23-14-8-4-3-7-13(14)22-19(23)12(10-21)17(24)18-16(20)11-6-2-5-9-15(11)25-18/h2-9,12H,1H3
InChIKeyNWOAKOHSNMYZJJ-UHFFFAOYSA-N
MW365.85 g/mol
LogP4.93
Rot. Bonds3

About 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 2998581) has the molecular formula C19H12ClN3OS and a molecular weight of 365.85 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
PubChem CID2998581
Molecular FormulaC19H12ClN3OS
Molecular Weight365.85 g/mol
Exact Mass365.04
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21
InChIInChI=1S/C19H12ClN3OS/c1-23-14-8-4-3-7-13(14)22-19(23)12(10-21)17(24)18-16(20)11-6-2-5-9-15(11)25-18/h2-9,12H,1H3
InChIKeyNWOAKOHSNMYZJJ-UHFFFAOYSA-N
XLogP4.93
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (CID 2998581) is 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is NWOAKOHSNMYZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3OS/c1-23-14-8-4-3-7-13(14)22-19(23)12(10-21)17(24)18-16(20)11-6-2-5-9-15(11)25-18/h2-9,12H,1H3.
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 365.85 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2998581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).