5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene

C16H13ClS — CID 4672420

IUPAC5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene
SMILESCc1ccc(-c2c(C)sc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H13ClS/c1-10-3-5-12(6-4-10)16-11(2)18-15-8-7-13(17)9-14(15)16/h3-9H,1-2H3
InChIKeyKCZQZOUBFARDAK-UHFFFAOYSA-N
MW272.80 g/mol
LogP5.84
Rot. Bonds1

About 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene

5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene (PubChem CID 4672420) has the molecular formula C16H13ClS and a molecular weight of 272.80 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene.

Molecular Properties

Compound Name5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene
PubChem CID4672420
Molecular FormulaC16H13ClS
Molecular Weight272.80 g/mol
Exact Mass272.04
IUPAC Name5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene
SMILESCc1ccc(-c2c(C)sc3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H13ClS/c1-10-3-5-12(6-4-10)16-11(2)18-15-8-7-13(17)9-14(15)16/h3-9H,1-2H3
InChIKeyKCZQZOUBFARDAK-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.80
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-dichloro-2-methyl-1-benzothiophene
CID 59511137
5-chloro-2-methyl-1-benzothiophen-3-ol
CID 90918117
6-chloro-2,3-dimethylthiochromen-4-one
CID 86172878
5-chloro-2,3-diphenyl-1-benzothiophene
CID 13027063
2-(3,5-dichloro-1-benzothiophen-2-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 11689067
3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
CID 10385011
5-chloro-2-methyl-1-benzothiophene-3-sulfonamide
CID 150846661
3-(5-chloro-2-methyl-1-benzothiophen-3-yl)propan-1-amine
CID 83912557
6-chloro-2-methylthiochromen-4-one
CID 2810162
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
3,6-dichloro-2-methyl-1-benzothiophene;ethane
CID 144669158
7-chloro-2-(4-methylphenyl)thiochromen-4-one
CID 135040043

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene?
The IUPAC name of 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene (CID 4672420) is 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene.
What is the SMILES notation for 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene?
The canonical SMILES for 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene is Cc1ccc(-c2c(C)sc3ccc(Cl)cc23)cc1.
What is the InChIKey of 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene?
The InChIKey is KCZQZOUBFARDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClS/c1-10-3-5-12(6-4-10)16-11(2)18-15-8-7-13(17)9-14(15)16/h3-9H,1-2H3.
What are the key properties of 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene?
5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene has a molecular weight of 272.80 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-(4-methylphenyl)-1-benzothiophene is sourced from PubChem (CID 4672420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).