3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C17H15ClO2S — CID 23392427

IUPAC3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2cc3cccc(Cl)c3s2)C1
InChIInChI=1S/C17H15ClO2S/c1-10-5-12-9-20-16(19)17(12,7-10)8-13-6-11-3-2-4-14(18)15(11)21-13/h2-4,6,12H,1,5,7-9H2
InChIKeyVPLYYMSQSVIURS-UHFFFAOYSA-N
MW318.82 g/mol
LogP4.61
Rot. Bonds2

About 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 23392427) has the molecular formula C17H15ClO2S and a molecular weight of 318.82 g/mol. Its IUPAC name is 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID23392427
Molecular FormulaC17H15ClO2S
Molecular Weight318.82 g/mol
Exact Mass318.05
IUPAC Name3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2cc3cccc(Cl)c3s2)C1
InChIInChI=1S/C17H15ClO2S/c1-10-5-12-9-20-16(19)17(12,7-10)8-13-6-11-3-2-4-14(18)15(11)21-13/h2-4,6,12H,1,5,7-9H2
InChIKeyVPLYYMSQSVIURS-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3a-[(5-Fluoro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038279
Ethyl 2-(8-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate
CID 13065096
Ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate
CID 13065134
3-[(6-Chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 22959242
3a-[(5-Chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392423
3a-[(6-Chloro-1-benzothiophen-3-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392426
3a-(1-Benzothiophen-2-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392434
3a-(1-Benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392435
(3aS,6aS)-3a-(1-benzothiophen-3-ylmethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 59915087
(3aS,6aS)-3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 59915100
5-chloro-2,3-dihydro-1H-cyclopenta[b][1]benzothiole-2-carboxylic acid
CID 68134592
(1R,5R)-1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 71170733

Frequently Asked Questions

What is the IUPAC name of 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 23392427) is 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2cc3cccc(Cl)c3s2)C1.
What is the InChIKey of 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is VPLYYMSQSVIURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO2S/c1-10-5-12-9-20-16(19)17(12,7-10)8-13-6-11-3-2-4-14(18)15(11)21-13/h2-4,6,12H,1,5,7-9H2.
What are the key properties of 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 318.82 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(7-chloro-1-benzothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 23392427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).