methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate

C15H15N3O5S — CID 168546386

IUPACmethyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C15H15N3O5S/c1-22-11-4-10(5-12(6-11)24(3,20)21)18-8-9(7-16)13(17)14(18)15(19)23-2/h4-6,8H,17H2,1-3H3
InChIKeyKNTZRGVRSCQPJQ-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.13
Rot. Bonds4

About methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate (PubChem CID 168546386) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate
PubChem CID168546386
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Namemethyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C15H15N3O5S/c1-22-11-4-10(5-12(6-11)24(3,20)21)18-8-9(7-16)13(17)14(18)15(19)23-2/h4-6,8H,17H2,1-3H3
InChIKeyKNTZRGVRSCQPJQ-UHFFFAOYSA-N
XLogP1.13
TPSA124.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-amino-4-cyano-1-(2-fluoro-5-methylsulfonylphenyl)pyrrole-2-carboxylate
CID 168546393
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168547204
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrole-2-carboxylate
CID 168549999
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate (CID 168546386) is methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(OC)cc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate?
The InChIKey is KNTZRGVRSCQPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-22-11-4-10(5-12(6-11)24(3,20)21)18-8-9(7-16)13(17)14(18)15(19)23-2/h4-6,8H,17H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate has a molecular weight of 349.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).