methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate

C16H12O5S — CID 803459

IUPACmethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12
InChIInChI=1S/C16H12O5S/c1-9-14(16(18)19-2)11-8-10(5-6-12(11)20-9)21-15(17)13-4-3-7-22-13/h3-8H,1-2H3
InChIKeyBPFFCWQHXUAJEO-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.81
Rot. Bonds3

About methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate

methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate (PubChem CID 803459) has the molecular formula C16H12O5S and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
PubChem CID803459
Molecular FormulaC16H12O5S
Molecular Weight316.33 g/mol
Exact Mass316.04
IUPAC Namemethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12
InChIInChI=1S/C16H12O5S/c1-9-14(16(18)19-2)11-8-10(5-6-12(11)20-9)21-15(17)13-4-3-7-22-13/h3-8H,1-2H3
InChIKeyBPFFCWQHXUAJEO-UHFFFAOYSA-N
XLogP3.81
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-Methoxy-benzofuran-3-yl)-thiophen-2-yl-methanone
CID 620971
[3-(Thiophene-2-carbonyl)-1-benzofuran-5-yl] acetate
CID 674266
Chloro-acetic acid 3-(thiophene-2-carbonyl)-benzofuran-5-yl ester
CID 689970
2-Methoxyethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
CID 1893221
2-Benzenesulfinylmethyl-5-methoxy-benzofuran-3-carboxylic acid
CID 6484084
4-Methyl-9-phenyl-8-(thiophene-2-carbonyl)furo[2,3-h]chromen-2-one
CID 44553009
8-Benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one
CID 45104201
4-Methyl-9-phenyl-8-(thiophene-3-carbonyl)furo[2,3-h]chromen-2-one
CID 45104405
Propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
CID 708276
Ethyl 5-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 785374
Dimethyl 2-({5-[2-(methoxycarbonyl)-3-thienyl]-2-furyl}methylidene)malonate
CID 2739709
2-(1-Benzothiophen-3-yl)-3-hydroxy-6-methoxychromen-4-one
CID 155530619

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate (CID 803459) is methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12.
What is the InChIKey of methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
The InChIKey is BPFFCWQHXUAJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5S/c1-9-14(16(18)19-2)11-8-10(5-6-12(11)20-9)21-15(17)13-4-3-7-22-13/h3-8H,1-2H3.
What are the key properties of methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 803459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).