methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate

C19H18N4O6S — CID 3993179

IUPACmethyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C
InChIInChI=1S/C19H18N4O6S/c1-11-14(10-20)18(30-16(11)19(25)28-2)21-17(24)13-9-12(23(26)27)3-4-15(13)22-5-7-29-8-6-22/h3-4,9H,5-8H2,1-2H3,(H,21,24)
InChIKeyONMZZBIOGLCGQM-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.71
Rot. Bonds5

About methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate

methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate (PubChem CID 3993179) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate
PubChem CID3993179
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Namemethyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C
InChIInChI=1S/C19H18N4O6S/c1-11-14(10-20)18(30-16(11)19(25)28-2)21-17(24)13-9-12(23(26)27)3-4-15(13)22-5-7-29-8-6-22/h3-4,9H,5-8H2,1-2H3,(H,21,24)
InChIKeyONMZZBIOGLCGQM-UHFFFAOYSA-N
XLogP2.71
TPSA134.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5066487
methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2295217
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51571029
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51571030
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298949
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51622520
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate (CID 3993179) is methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is ONMZZBIOGLCGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-11-14(10-20)18(30-16(11)19(25)28-2)21-17(24)13-9-12(23(26)27)3-4-15(13)22-5-7-29-8-6-22/h3-4,9H,5-8H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate?
methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 3993179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).