methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate

C15H10Cl2O4S — CID 12747901

IUPACmethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1
InChIInChI=1S/C15H10Cl2O4S/c1-20-15(19)9-6-7-5-8(11(16)12(17)14(7)21-9)13(18)10-3-2-4-22-10/h2-5,9H,6H2,1H3
InChIKeyADYFADGGSGEDMH-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.76
Rot. Bonds3

About methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate

methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 12747901) has the molecular formula C15H10Cl2O4S and a molecular weight of 357.21 g/mol. Its IUPAC name is methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID12747901
Molecular FormulaC15H10Cl2O4S
Molecular Weight357.21 g/mol
Exact Mass355.97
IUPAC Namemethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1
InChIInChI=1S/C15H10Cl2O4S/c1-20-15(19)9-6-7-5-8(11(16)12(17)14(7)21-9)13(18)10-3-2-4-22-10/h2-5,9H,6H2,1H3
InChIKeyADYFADGGSGEDMH-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate (CID 12747901) is methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate is COC(=O)C1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1.
What is the InChIKey of methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is ADYFADGGSGEDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2O4S/c1-20-15(19)9-6-7-5-8(11(16)12(17)14(7)21-9)13(18)10-3-2-4-22-10/h2-5,9H,6H2,1H3.
What are the key properties of methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 357.21 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 12747901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).