(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate

C15H13ClO4S — CID 24633828

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)s1
InChIInChI=1S/C15H13ClO4S/c1-9-2-3-13(21-9)15(17)20-8-10-6-11(16)14-12(7-10)18-4-5-19-14/h2-3,6-7H,4-5,8H2,1H3
InChIKeyHHDBRDQCYKFDKD-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.84
Rot. Bonds3

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate (PubChem CID 24633828) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
PubChem CID24633828
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)s1
InChIInChI=1S/C15H13ClO4S/c1-9-2-3-13(21-9)15(17)20-8-10-6-11(16)14-12(7-10)18-4-5-19-14/h2-3,6-7H,4-5,8H2,1H3
InChIKeyHHDBRDQCYKFDKD-UHFFFAOYSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-2-carboxylate
CID 7630693
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18226937
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
CID 7627354
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 18098842
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7630683
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 18193298
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoline-2-carboxylate
CID 9291598
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate (CID 24633828) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)s1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate?
The InChIKey is HHDBRDQCYKFDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4S/c1-9-2-3-13(21-9)15(17)20-8-10-6-11(16)14-12(7-10)18-4-5-19-14/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 24633828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).