methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate

C17H15N3O6S — CID 6456644

IUPACmethyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)COc2ccc(C)cc2[N+](=O)[O-])c(C#N)c1C
InChIInChI=1S/C17H15N3O6S/c1-9-4-5-13(12(6-9)20(23)24)26-8-14(21)19-16-11(7-18)10(2)15(27-16)17(22)25-3/h4-6H,8H2,1-3H3,(H,19,21)
InChIKeyJYVSZZXEVJFZKM-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.95
Rot. Bonds6

About methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate

methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate (PubChem CID 6456644) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
PubChem CID6456644
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Namemethyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)COc2ccc(C)cc2[N+](=O)[O-])c(C#N)c1C
InChIInChI=1S/C17H15N3O6S/c1-9-4-5-13(12(6-9)20(23)24)26-8-14(21)19-16-11(7-18)10(2)15(27-16)17(22)25-3/h4-6H,8H2,1-3H3,(H,19,21)
InChIKeyJYVSZZXEVJFZKM-UHFFFAOYSA-N
XLogP2.95
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560409
methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122780
ethyl 5-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 55327356
2-(4-methyl-2-nitrophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 8538741
methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5066487
N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8559480
methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2295217
4-cyano-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131537
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 44918914
propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate
CID 8564217
N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 18202165

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate (CID 6456644) is methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)COc2ccc(C)cc2[N+](=O)[O-])c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is JYVSZZXEVJFZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c1-9-4-5-13(12(6-9)20(23)24)26-8-14(21)19-16-11(7-18)10(2)15(27-16)17(22)25-3/h4-6H,8H2,1-3H3,(H,19,21).
What are the key properties of methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate?
methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 6456644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).