methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate

C21H15Cl2N3O6S — CID 17063068

IUPACmethyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C21H15Cl2N3O6S/c1-10-16(21(29)32-2)20(25-18(27)11-4-3-5-13(8-11)26(30)31)33-17(10)19(28)24-15-9-12(22)6-7-14(15)23/h3-9H,1-2H3,(H,24,28)(H,25,27)
InChIKeyXXTOVPONHJIMKF-UHFFFAOYSA-N
MW508.34 g/mol
LogP5.56
Rot. Bonds6

About methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate

methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 17063068) has the molecular formula C21H15Cl2N3O6S and a molecular weight of 508.34 g/mol. Its IUPAC name is methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
PubChem CID17063068
Molecular FormulaC21H15Cl2N3O6S
Molecular Weight508.34 g/mol
Exact Mass507.01
IUPAC Namemethyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C21H15Cl2N3O6S/c1-10-16(21(29)32-2)20(25-18(27)11-4-3-5-13(8-11)26(30)31)33-17(10)19(28)24-15-9-12(22)6-7-14(15)23/h3-9H,1-2H3,(H,24,28)(H,25,27)
InChIKeyXXTOVPONHJIMKF-UHFFFAOYSA-N
XLogP5.56
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.34
LogP ≤ 55.56
H-Bond Donors ≤ 52
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 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061495
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17063966
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
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-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 17064254
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3141698
methyl 2-[(4-chlorobenzoyl)amino]-5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methylthiophene-3-carboxylate
CID 3141635
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061110

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 17063068) is methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)Nc2cc(Cl)ccc2Cl)c1C.
What is the InChIKey of methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is XXTOVPONHJIMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O6S/c1-10-16(21(29)32-2)20(25-18(27)11-4-3-5-13(8-11)26(30)31)33-17(10)19(28)24-15-9-12(22)6-7-14(15)23/h3-9H,1-2H3,(H,24,28)(H,25,27).
What are the key properties of methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate?
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 508.34 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 17063068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).