methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

C15H10ClN3O5S — CID 2295217

IUPACmethyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C
InChIInChI=1S/C15H10ClN3O5S/c1-7-10(6-17)14(25-12(7)15(21)24-2)18-13(20)9-4-3-8(19(22)23)5-11(9)16/h3-5H,1-2H3,(H,18,20)
InChIKeyKOTKFTWQPUDGNZ-UHFFFAOYSA-N
MW379.78 g/mol
LogP3.53
Rot. Bonds4

About methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 2295217) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID2295217
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Namemethyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C
InChIInChI=1S/C15H10ClN3O5S/c1-7-10(6-17)14(25-12(7)15(21)24-2)18-13(20)9-4-3-8(19(22)23)5-11(9)16/h3-5H,1-2H3,(H,18,20)
InChIKeyKOTKFTWQPUDGNZ-UHFFFAOYSA-N
XLogP3.53
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 2295217) is methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C.
What is the InChIKey of methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is KOTKFTWQPUDGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5S/c1-7-10(6-17)14(25-12(7)15(21)24-2)18-13(20)9-4-3-8(19(22)23)5-11(9)16/h3-5H,1-2H3,(H,18,20).
What are the key properties of methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 379.78 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2295217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).