(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C17H15ClO4S — CID 4780740

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1cc2c(s1)CCC2
InChIInChI=1S/C17H15ClO4S/c18-13-4-11-7-20-9-22-16(11)12(5-13)8-21-17(19)15-6-10-2-1-3-14(10)23-15/h4-6H,1-3,7-9H2
InChIKeyZALDRKXUWOOUMX-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.11
Rot. Bonds3

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 4780740) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID4780740
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1cc2c(s1)CCC2
InChIInChI=1S/C17H15ClO4S/c18-13-4-11-7-20-9-22-16(11)12(5-13)8-21-17(19)15-6-10-2-1-3-14(10)23-15/h4-6H,1-3,7-9H2
InChIKeyZALDRKXUWOOUMX-UHFFFAOYSA-N
XLogP4.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 94882179
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321824
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985876
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646953

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 4780740) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1cc2c(s1)CCC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is ZALDRKXUWOOUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4S/c18-13-4-11-7-20-9-22-16(11)12(5-13)8-21-17(19)15-6-10-2-1-3-14(10)23-15/h4-6H,1-3,7-9H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 350.82 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 4780740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).