methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate

C20H14N4O3 — CID 168548108

IUPACmethyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C20H14N4O3/c1-26-20(25)18-17(22)13(10-21)11-24(18)14-7-8-15-16(9-14)27-19(23-15)12-5-3-2-4-6-12/h2-9,11H,22H2,1H3
InChIKeyNMUCBHQLWGAOCE-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.53
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate (PubChem CID 168548108) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
PubChem CID168548108
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Namemethyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C20H14N4O3/c1-26-20(25)18-17(22)13(10-21)11-24(18)14-7-8-15-16(9-14)27-19(23-15)12-5-3-2-4-6-12/h2-9,11H,22H2,1H3
InChIKeyNMUCBHQLWGAOCE-UHFFFAOYSA-N
XLogP3.53
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548744
methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate
CID 168548507
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548888
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
methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
CID 168547548
methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546636
methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168511920
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate (CID 168548108) is methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2nc(-c3ccccc3)oc2c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate?
The InChIKey is NMUCBHQLWGAOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c1-26-20(25)18-17(22)13(10-21)11-24(18)14-7-8-15-16(9-14)27-19(23-15)12-5-3-2-4-6-12/h2-9,11H,22H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).