2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

C16H17ClOS — CID 63543173

IUPAC2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCOc1cccc(CC(Cl)c2cc3c(s2)CCC3)c1
InChIInChI=1S/C16H17ClOS/c1-18-13-6-2-4-11(8-13)9-14(17)16-10-12-5-3-7-15(12)19-16/h2,4,6,8,10,14H,3,5,7,9H2,1H3
InChIKeyKPXNRSSDCAZMLL-UHFFFAOYSA-N
MW292.83 g/mol
LogP4.77
Rot. Bonds4

About 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 63543173) has the molecular formula C16H17ClOS and a molecular weight of 292.83 g/mol. Its IUPAC name is 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID63543173
Molecular FormulaC16H17ClOS
Molecular Weight292.83 g/mol
Exact Mass292.07
IUPAC Name2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESCOc1cccc(CC(Cl)c2cc3c(s2)CCC3)c1
InChIInChI=1S/C16H17ClOS/c1-18-13-6-2-4-11(8-13)9-14(17)16-10-12-5-3-7-15(12)19-16/h2,4,6,8,10,14H,3,5,7,9H2,1H3
InChIKeyKPXNRSSDCAZMLL-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.83
LogP ≤ 54.77
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

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-methoxyphenyl)ethanol
CID 63016022
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene
CID 63544035
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene
CID 81105966
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-(3-methoxyphenyl)ethanol
CID 81261786
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016751
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-methoxyphenyl)ethanone
CID 61077516
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63434342
1-(3-methoxyphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115785734
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-methoxyphenyl)propan-1-ol
CID 115803165
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
2-[2-chloro-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
CID 66459340
2-chloro-1-[1-chloro-2-(3-methoxyphenyl)ethyl]-4-methoxybenzene
CID 63434678

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 63543173) is 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is COc1cccc(CC(Cl)c2cc3c(s2)CCC3)c1.
What is the InChIKey of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is KPXNRSSDCAZMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClOS/c1-18-13-6-2-4-11(8-13)9-14(17)16-10-12-5-3-7-15(12)19-16/h2,4,6,8,10,14H,3,5,7,9H2,1H3.
What are the key properties of 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 292.83 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 63543173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).