(3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone

C18H13ClN2OS — CID 4129966

IUPAC(3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone
SMILESCc1cc2ncn(C(=O)c3sc4ccccc4c3Cl)c2cc1C
InChIInChI=1S/C18H13ClN2OS/c1-10-7-13-14(8-11(10)2)21(9-20-13)18(22)17-16(19)12-5-3-4-6-15(12)23-17/h3-9H,1-2H3
InChIKeyPPUMITWVIYVQPC-UHFFFAOYSA-N
MW340.84 g/mol
LogP5.21
Rot. Bonds1

About (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone

(3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone (PubChem CID 4129966) has the molecular formula C18H13ClN2OS and a molecular weight of 340.84 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone
PubChem CID4129966
Molecular FormulaC18H13ClN2OS
Molecular Weight340.84 g/mol
Exact Mass340.04
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone
SMILESCc1cc2ncn(C(=O)c3sc4ccccc4c3Cl)c2cc1C
InChIInChI=1S/C18H13ClN2OS/c1-10-7-13-14(8-11(10)2)21(9-20-13)18(22)17-16(19)12-5-3-4-6-15(12)23-17/h3-9H,1-2H3
InChIKeyPPUMITWVIYVQPC-UHFFFAOYSA-N
XLogP5.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-1-benzothiophen-2-yl)-(2-methylbenzimidazol-1-yl)methanone
CID 5133515
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116480
(3,4-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2242302
3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 43965432
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
(2,6-dimethylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 918099
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
CID 43979881
(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2982999

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone (CID 4129966) is (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone is Cc1cc2ncn(C(=O)c3sc4ccccc4c3Cl)c2cc1C.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone?
The InChIKey is PPUMITWVIYVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2OS/c1-10-7-13-14(8-11(10)2)21(9-20-13)18(22)17-16(19)12-5-3-4-6-15(12)23-17/h3-9H,1-2H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone?
(3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone has a molecular weight of 340.84 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-(5,6-dimethylbenzimidazol-1-yl)methanone is sourced from PubChem (CID 4129966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).