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

C15H10ClN3O5S — CID 5066487

IUPACmethyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1C
InChIInChI=1S/C15H10ClN3O5S/c1-7-10(6-17)14(25-12(7)15(21)24-2)18-13(20)9-5-8(19(22)23)3-4-11(9)16/h3-5H,1-2H3,(H,18,20)
InChIKeyIQVBJWOJZGEVOR-UHFFFAOYSA-N
MW379.78 g/mol
LogP3.53
Rot. Bonds4

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

methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 5066487) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID5066487
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Namemethyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1C
InChIInChI=1S/C15H10ClN3O5S/c1-7-10(6-17)14(25-12(7)15(21)24-2)18-13(20)9-5-8(19(22)23)3-4-11(9)16/h3-5H,1-2H3,(H,18,20)
InChIKeyIQVBJWOJZGEVOR-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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Related Compounds

methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2295217
methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 3993179
5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 3351801
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide
CID 108740165
2-chloro-N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl)-5-nitrobenzamide
CID 4693271
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 997654
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide
CID 5211019
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1222417
methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
CID 6456644
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 5066487) is methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1C.
What is the InChIKey of methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is IQVBJWOJZGEVOR-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)9-5-8(19(22)23)3-4-11(9)16/h3-5H,1-2H3,(H,18,20).
What are the key properties of methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-[(2-chloro-5-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-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 5066487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).