3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene

C16H13ClS2 — CID 63433097

IUPAC3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene
SMILESClC(c1cc2c(s1)CCC2)c1csc2ccccc12
InChIInChI=1S/C16H13ClS2/c17-16(15-8-10-4-3-7-13(10)19-15)12-9-18-14-6-2-1-5-11(12)14/h1-2,5-6,8-9,16H,3-4,7H2
InChIKeyJPAVEBHFWXNUQF-UHFFFAOYSA-N
MW304.87 g/mol
LogP5.78
Rot. Bonds2

About 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene

3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene (PubChem CID 63433097) has the molecular formula C16H13ClS2 and a molecular weight of 304.87 g/mol. Its IUPAC name is 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene
PubChem CID63433097
Molecular FormulaC16H13ClS2
Molecular Weight304.87 g/mol
Exact Mass304.01
IUPAC Name3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene
SMILESClC(c1cc2c(s1)CCC2)c1csc2ccccc12
InChIInChI=1S/C16H13ClS2/c17-16(15-8-10-4-3-7-13(10)19-15)12-9-18-14-6-2-1-5-11(12)14/h1-2,5-6,8-9,16H,3-4,7H2
InChIKeyJPAVEBHFWXNUQF-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.87
LogP ≤ 55.78
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

2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 79591148
2-(1-benzothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 115823598
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63429641
1-benzothiophen-3-yl(2,3-dihydro-1H-inden-5-yl)methanol
CID 61087821
2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63436385
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63434342
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432858
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63443871
1-(1-benzothiophen-3-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanamine
CID 115864884
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 79730541

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene?
The IUPAC name of 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene (CID 63433097) is 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene is ClC(c1cc2c(s1)CCC2)c1csc2ccccc12.
What is the InChIKey of 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene?
The InChIKey is JPAVEBHFWXNUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClS2/c17-16(15-8-10-4-3-7-13(10)19-15)12-9-18-14-6-2-1-5-11(12)14/h1-2,5-6,8-9,16H,3-4,7H2.
What are the key properties of 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene?
3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene has a molecular weight of 304.87 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene is sourced from PubChem (CID 63433097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).