2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine

C16H18ClNS — CID 66459996

IUPAC2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine
SMILESCc1cccnc1CC(Cl)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H18ClNS/c1-11-5-4-8-18-14(11)10-13(17)16-9-12-6-2-3-7-15(12)19-16/h4-5,8-9,13H,2-3,6-7,10H2,1H3
InChIKeyHYPBLOXZGJQVFE-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.85
Rot. Bonds3

About 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine

2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine (PubChem CID 66459996) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine
PubChem CID66459996
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine
SMILESCc1cccnc1CC(Cl)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H18ClNS/c1-11-5-4-8-18-14(11)10-13(17)16-9-12-6-2-3-7-15(12)19-16/h4-5,8-9,13H,2-3,6-7,10H2,1H3
InChIKeyHYPBLOXZGJQVFE-UHFFFAOYSA-N
XLogP4.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-2-pyridinyl)methyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81344827
2-[2-chloro-2-(5-methylthiophen-2-yl)ethyl]-3-methylpyridine
CID 66460200
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63520431
2-[2-chloro-2-(3-chloro-4-methylphenyl)ethyl]-3-methylpyridine
CID 66458987
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63543173
2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine
CID 66454392
2-[2-chloro-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
CID 66459340
2-[2-chloro-2-(2,4-dimethylphenyl)ethyl]-3-methylpyridine
CID 66460202
2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine
CID 66454396
2-[2-chloro-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-3-methylpyridine
CID 66460997
1-(4,5-dimethylthiophen-2-yl)-2-(3-methyl-2-pyridinyl)ethanol
CID 66459897
2-[2-chloro-2-(furan-2-yl)ethyl]-3-methylpyridine
CID 66460598

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine?
The IUPAC name of 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine (CID 66459996) is 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine.
What is the SMILES notation for 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine?
The canonical SMILES for 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine is Cc1cccnc1CC(Cl)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine?
The InChIKey is HYPBLOXZGJQVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-11-5-4-8-18-14(11)10-13(17)16-9-12-6-2-3-7-15(12)19-16/h4-5,8-9,13H,2-3,6-7,10H2,1H3.
What are the key properties of 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine?
2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine has a molecular weight of 291.85 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine is sourced from PubChem (CID 66459996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).