methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate

C15H15NO3S — CID 135522568

IUPACmethyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(SC)cc2)N=C1C
InChIInChI=1S/C15H15NO3S/c1-9-13(15(18)19-2)14(17)12(16-9)8-10-4-6-11(20-3)7-5-10/h4-8,17H,1-3H3
InChIKeySEUIAVZNDKEMMD-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.21
Rot. Bonds3

About methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate

methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 135522568) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID135522568
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Namemethyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)C(=Cc2ccc(SC)cc2)N=C1C
InChIInChI=1S/C15H15NO3S/c1-9-13(15(18)19-2)14(17)12(16-9)8-10-4-6-11(20-3)7-5-10/h4-8,17H,1-3H3
InChIKeySEUIAVZNDKEMMD-UHFFFAOYSA-N
XLogP3.21
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate (CID 135522568) is methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(O)C(=Cc2ccc(SC)cc2)N=C1C.
What is the InChIKey of methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is SEUIAVZNDKEMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-9-13(15(18)19-2)14(17)12(16-9)8-10-4-6-11(20-3)7-5-10/h4-8,17H,1-3H3.
What are the key properties of methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate?
methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methyl-5-[(4-methylsulfanylphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 135522568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).