(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate

C18H13ClN2O2S — CID 2982999

IUPAC(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCn1c(COC(=O)c2sc3ccccc3c2Cl)nc2ccccc21
InChIInChI=1S/C18H13ClN2O2S/c1-21-13-8-4-3-7-12(13)20-15(21)10-23-18(22)17-16(19)11-6-2-5-9-14(11)24-17/h2-9H,10H2,1H3
InChIKeyLMHUDAZUQQPERW-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.80
Rot. Bonds3

About (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate

(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2982999) has the molecular formula C18H13ClN2O2S and a molecular weight of 356.83 g/mol. Its IUPAC name is (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2982999
Molecular FormulaC18H13ClN2O2S
Molecular Weight356.83 g/mol
Exact Mass356.04
IUPAC Name(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
SMILESCn1c(COC(=O)c2sc3ccccc3c2Cl)nc2ccccc21
InChIInChI=1S/C18H13ClN2O2S/c1-21-13-8-4-3-7-12(13)20-15(21)10-23-18(22)17-16(19)11-6-2-5-9-14(11)24-17/h2-9H,10H2,1H3
InChIKeyLMHUDAZUQQPERW-UHFFFAOYSA-N
XLogP4.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 55356874
(3-chloro-1-benzothiophen-2-yl)-(2-methylbenzimidazol-1-yl)methanone
CID 5133515
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 18130498
(2-amino-2-oxoethyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2357135
2-(4-methoxyphenoxy)ethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824647
cyanomethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2395417
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
[1-[(3-chloro-1-benzothiophen-2-yl)methyl]benzimidazol-2-yl]methanol
CID 112803208
[1-(4-chlorobenzoyl)benzimidazol-2-yl]methyl 4-chlorobenzoate
CID 21204758
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528480

Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate (CID 2982999) is (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate is Cn1c(COC(=O)c2sc3ccccc3c2Cl)nc2ccccc21.
What is the InChIKey of (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is LMHUDAZUQQPERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2S/c1-21-13-8-4-3-7-12(13)20-15(21)10-23-18(22)17-16(19)11-6-2-5-9-14(11)24-17/h2-9H,10H2,1H3.
What are the key properties of (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate?
(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 356.83 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2982999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).