methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate

C16H14O4S — CID 54520772

IUPACmethyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1CCc2cc(C(=O)c3cccs3)c(O)cc21
InChIInChI=1S/C16H14O4S/c1-20-16(19)10-5-4-9-7-12(13(17)8-11(9)10)15(18)14-3-2-6-21-14/h2-3,6-8,10,17H,4-5H2,1H3
InChIKeyYPQJXWLGDVSYCH-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.89
Rot. Bonds3

About methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate

methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate (PubChem CID 54520772) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate
PubChem CID54520772
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Namemethyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate
SMILESCOC(=O)C1CCc2cc(C(=O)c3cccs3)c(O)cc21
InChIInChI=1S/C16H14O4S/c1-20-16(19)10-5-4-9-7-12(13(17)8-11(9)10)15(18)14-3-2-6-21-14/h2-3,6-8,10,17H,4-5H2,1H3
InChIKeyYPQJXWLGDVSYCH-UHFFFAOYSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate?
The IUPAC name of methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate (CID 54520772) is methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate is COC(=O)C1CCc2cc(C(=O)c3cccs3)c(O)cc21.
What is the InChIKey of methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate?
The InChIKey is YPQJXWLGDVSYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-20-16(19)10-5-4-9-7-12(13(17)8-11(9)10)15(18)14-3-2-6-21-14/h2-3,6-8,10,17H,4-5H2,1H3.
What are the key properties of methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate?
methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-indene-1-carboxylate is sourced from PubChem (CID 54520772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).