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

C19H19N3O7S — CID 3141698

IUPACmethyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)N2CCOCC2)c1C
InChIInChI=1S/C19H19N3O7S/c1-11-14(19(25)28-2)17(30-15(11)18(24)21-6-8-29-9-7-21)20-16(23)12-4-3-5-13(10-12)22(26)27/h3-5,10H,6-9H2,1-2H3,(H,20,23)
InChIKeyGNKXIEBVBBQZBW-UHFFFAOYSA-N
MW433.44 g/mol
LogP2.48
Rot. Bonds5

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

methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 3141698) has the molecular formula C19H19N3O7S and a molecular weight of 433.44 g/mol. Its IUPAC name is methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID3141698
Molecular FormulaC19H19N3O7S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Namemethyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)N2CCOCC2)c1C
InChIInChI=1S/C19H19N3O7S/c1-11-14(19(25)28-2)17(30-15(11)18(24)21-6-8-29-9-7-21)20-16(23)12-4-3-5-13(10-12)22(26)27/h3-5,10H,6-9H2,1-2H3,(H,20,23)
InChIKeyGNKXIEBVBBQZBW-UHFFFAOYSA-N
XLogP2.48
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 17061139
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4054472
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
methyl 4-methyl-2-[(3-methylbenzoyl)amino]-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17061330
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
methyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1130849
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-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid
CID 22301158
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1007853

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 3141698) is methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)N2CCOCC2)c1C.
What is the InChIKey of methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is GNKXIEBVBBQZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7S/c1-11-14(19(25)28-2)17(30-15(11)18(24)21-6-8-29-9-7-21)20-16(23)12-4-3-5-13(10-12)22(26)27/h3-5,10H,6-9H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 433.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3141698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).