methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate

C19H19NO3S — CID 166904876

IUPACmethyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(O)/C1=C\c1cccs1
InChIInChI=1S/C19H19NO3S/c1-13-17(19(22)23-2)16(11-15-9-6-10-24-15)18(21)20(13)12-14-7-4-3-5-8-14/h3-11,18,21H,12H2,1-2H3/b16-11-
InChIKeyJJFDZGYVKFCROK-WJDWOHSUSA-N
MW341.43 g/mol
LogP3.41
Rot. Bonds4

About methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate

methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate (PubChem CID 166904876) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate
PubChem CID166904876
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Namemethyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(O)/C1=C\c1cccs1
InChIInChI=1S/C19H19NO3S/c1-13-17(19(22)23-2)16(11-15-9-6-10-24-15)18(21)20(13)12-14-7-4-3-5-8-14/h3-11,18,21H,12H2,1-2H3/b16-11-
InChIKeyJJFDZGYVKFCROK-WJDWOHSUSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate?
The IUPAC name of methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate (CID 166904876) is methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate?
The canonical SMILES for methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(O)/C1=C\c1cccs1.
What is the InChIKey of methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate?
The InChIKey is JJFDZGYVKFCROK-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-13-17(19(22)23-2)16(11-15-9-6-10-24-15)18(21)20(13)12-14-7-4-3-5-8-14/h3-11,18,21H,12H2,1-2H3/b16-11-.
What are the key properties of methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate?
methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-1-benzyl-2-hydroxy-5-methyl-3-(thiophen-2-ylmethylidene)-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 166904876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).