methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate

C19H18N4O9S — CID 17061139

IUPACmethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(C(=O)N2CCOCC2)c1C
InChIInChI=1S/C19H18N4O9S/c1-10-14(19(26)31-2)17(33-15(10)18(25)21-3-5-32-6-4-21)20-16(24)11-7-12(22(27)28)9-13(8-11)23(29)30/h7-9H,3-6H2,1-2H3,(H,20,24)
InChIKeyOGYANUILOANVQM-UHFFFAOYSA-N
MW478.44 g/mol
LogP2.38
Rot. Bonds6

About methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate

methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate (PubChem CID 17061139) has the molecular formula C19H18N4O9S and a molecular weight of 478.44 g/mol. Its IUPAC name is methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
PubChem CID17061139
Molecular FormulaC19H18N4O9S
Molecular Weight478.44 g/mol
Exact Mass478.08
IUPAC Namemethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(C(=O)N2CCOCC2)c1C
InChIInChI=1S/C19H18N4O9S/c1-10-14(19(26)31-2)17(33-15(10)18(25)21-3-5-32-6-4-21)20-16(24)11-7-12(22(27)28)9-13(8-11)23(29)30/h7-9H,3-6H2,1-2H3,(H,20,24)
InChIKeyOGYANUILOANVQM-UHFFFAOYSA-N
XLogP2.38
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698
ethyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061995
methyl 2-(cyclohexanecarbonylamino)-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 2231943
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
methyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1130849
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17062524
methyl 4-methyl-5-(piperidine-1-carbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 1131623
methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 3938037
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1130857
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061330
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 1131506

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate (CID 17061139) is methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(C(=O)N2CCOCC2)c1C.
What is the InChIKey of methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate?
The InChIKey is OGYANUILOANVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O9S/c1-10-14(19(26)31-2)17(33-15(10)18(25)21-3-5-32-6-4-21)20-16(24)11-7-12(22(27)28)9-13(8-11)23(29)30/h7-9H,3-6H2,1-2H3,(H,20,24).
What are the key properties of methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate?
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate has a molecular weight of 478.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate is sourced from PubChem (CID 17061139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).