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

C21H25N3O6S — CID 1007853

IUPACpropan-2-yl 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(C)C)c1C
InChIInChI=1S/C21H25N3O6S/c1-6-23(7-2)20(26)17-13(5)16(21(27)30-12(3)4)19(31-17)22-18(25)14-9-8-10-15(11-14)24(28)29/h8-12H,6-7H2,1-5H3,(H,22,25)
InChIKeyZTDQFGYOQOOZEQ-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.26
Rot. Bonds8

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

propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 1007853) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID1007853
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namepropan-2-yl 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(C)C)c1C
InChIInChI=1S/C21H25N3O6S/c1-6-23(7-2)20(26)17-13(5)16(21(27)30-12(3)4)19(31-17)22-18(25)14-9-8-10-15(11-14)24(28)29/h8-12H,6-7H2,1-5H3,(H,22,25)
InChIKeyZTDQFGYOQOOZEQ-UHFFFAOYSA-N
XLogP4.26
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.26
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

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 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
propan-2-yl 5-(diethylcarbamoyl)-2-(2-ethylbutanoylamino)-4-methylthiophene-3-carboxylate
CID 5093414
propan-2-yl 2-[(2,2-dichloroacetyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1028227
propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate
CID 4066254
4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid
CID 22301158
methyl 2-[(3,4-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1359160
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 1007853) is propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 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(C)C)c1C.
What is the InChIKey of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is ZTDQFGYOQOOZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-6-23(7-2)20(26)17-13(5)16(21(27)30-12(3)4)19(31-17)22-18(25)14-9-8-10-15(11-14)24(28)29/h8-12H,6-7H2,1-5H3,(H,22,25).
What are the key properties of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1007853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).