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

C19H21N3O6S — CID 4054472

IUPACmethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)OC)c1C
InChIInChI=1S/C19H21N3O6S/c1-5-21(6-2)18(24)15-11(3)14(19(25)28-4)17(29-15)20-16(23)12-8-7-9-13(10-12)22(26)27/h7-10H,5-6H2,1-4H3,(H,20,23)
InChIKeyRXSFQSNARLNVND-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.49
Rot. Bonds7

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

methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 4054472) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID4054472
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)OC)c1C
InChIInChI=1S/C19H21N3O6S/c1-5-21(6-2)18(24)15-11(3)14(19(25)28-4)17(29-15)20-16(23)12-8-7-9-13(10-12)22(26)27/h7-10H,5-6H2,1-4H3,(H,20,23)
InChIKeyRXSFQSNARLNVND-UHFFFAOYSA-N
XLogP3.49
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1007853
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
methyl 2-[(3,4-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1359160
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
methyl 2-[(3-amino-4-methylbenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1373885
methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1130823
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 5044176
methyl 2-[(2-bromobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3575834

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 4054472) is methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is RXSFQSNARLNVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-5-21(6-2)18(24)15-11(3)14(19(25)28-4)17(29-15)20-16(23)12-8-7-9-13(10-12)22(26)27/h7-10H,5-6H2,1-4H3,(H,20,23).
What are the key properties of methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4054472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).