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

C16H12Cl2O4S — CID 12747902

IUPACethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1
InChIInChI=1S/C16H12Cl2O4S/c1-2-21-16(20)10-7-8-6-9(12(17)13(18)15(8)22-10)14(19)11-4-3-5-23-11/h3-6,10H,2,7H2,1H3
InChIKeySJLUIDYBEDLBDA-UHFFFAOYSA-N
MW371.24 g/mol
LogP4.15
Rot. Bonds4

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

ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 12747902) has the molecular formula C16H12Cl2O4S and a molecular weight of 371.24 g/mol. Its IUPAC name is ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID12747902
Molecular FormulaC16H12Cl2O4S
Molecular Weight371.24 g/mol
Exact Mass369.98
IUPAC Nameethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1
InChIInChI=1S/C16H12Cl2O4S/c1-2-21-16(20)10-7-8-6-9(12(17)13(18)15(8)22-10)14(19)11-4-3-5-23-11/h3-6,10H,2,7H2,1H3
InChIKeySJLUIDYBEDLBDA-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate (CID 12747902) is ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate is CCOC(=O)C1Cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2O1.
What is the InChIKey of ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is SJLUIDYBEDLBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O4S/c1-2-21-16(20)10-7-8-6-9(12(17)13(18)15(8)22-10)14(19)11-4-3-5-23-11/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 371.24 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dichloro-5-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 12747902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).