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

C18H16O5S — CID 708276

IUPACpropan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OC(=O)c3cccs3)cc2c1C(=O)OC(C)C
InChIInChI=1S/C18H16O5S/c1-10(2)21-18(20)16-11(3)22-14-7-6-12(9-13(14)16)23-17(19)15-5-4-8-24-15/h4-10H,1-3H3
InChIKeyBZZMDFGKDWTUJH-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.59
Rot. Bonds4

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

propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate (PubChem CID 708276) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
PubChem CID708276
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Namepropan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(OC(=O)c3cccs3)cc2c1C(=O)OC(C)C
InChIInChI=1S/C18H16O5S/c1-10(2)21-18(20)16-11(3)22-14-7-6-12(9-13(14)16)23-17(19)15-5-4-8-24-15/h4-10H,1-3H3
InChIKeyBZZMDFGKDWTUJH-UHFFFAOYSA-N
XLogP4.59
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.59
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
Methyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
CID 803459
Propan-2-yl 5-{[5-(methoxycarbonyl)-2-methylfuran-3-yl]methoxy}-2-methyl-1-benzofuran-3-carboxylate
CID 988703
Isopropyl 2-methyl-5-((methylsulfonyl)oxy)benzofuran-3-carboxylate
CID 1584788
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
Ethyl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 680158

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate (CID 708276) is propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate is Cc1oc2ccc(OC(=O)c3cccs3)cc2c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
The InChIKey is BZZMDFGKDWTUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-10(2)21-18(20)16-11(3)22-14-7-6-12(9-13(14)16)23-17(19)15-5-4-8-24-15/h4-10H,1-3H3.
What are the key properties of propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 708276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).