methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate

C18H14N4O3S — CID 168549385

IUPACmethyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H14N4O3S/c1-25-18(24)16-15(20)11(9-19)10-22(16)13-6-4-12(5-7-13)21-17(23)14-3-2-8-26-14/h2-8,10H,20H2,1H3,(H,21,23)
InChIKeyOZWNHDJQXXNCJF-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate (PubChem CID 168549385) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate
PubChem CID168549385
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H14N4O3S/c1-25-18(24)16-15(20)11(9-19)10-22(16)13-6-4-12(5-7-13)21-17(23)14-3-2-8-26-14/h2-8,10H,20H2,1H3,(H,21,23)
InChIKeyOZWNHDJQXXNCJF-UHFFFAOYSA-N
XLogP3.03
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546015
methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168550437
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate (CID 168549385) is methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate?
The InChIKey is OZWNHDJQXXNCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-25-18(24)16-15(20)11(9-19)10-22(16)13-6-4-12(5-7-13)21-17(23)14-3-2-8-26-14/h2-8,10H,20H2,1H3,(H,21,23).
What are the key properties of methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(thiophene-2-carbonylamino)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).