4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide

C16H14N4O4S — CID 1009195

IUPAC4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
SMILESCc1c(C(=O)N(C)C)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C16H14N4O4S/c1-9-12(8-17)15(25-13(9)16(22)19(2)3)18-14(21)10-5-4-6-11(7-10)20(23)24/h4-7H,1-3H3,(H,18,21)
InChIKeyFCURHHJGEFBJEX-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.79
Rot. Bonds4

About 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide

4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide (PubChem CID 1009195) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
PubChem CID1009195
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
SMILESCc1c(C(=O)N(C)C)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C16H14N4O4S/c1-9-12(8-17)15(25-13(9)16(22)19(2)3)18-14(21)10-5-4-6-11(7-10)20(23)24/h4-7H,1-3H3,(H,18,21)
InChIKeyFCURHHJGEFBJEX-UHFFFAOYSA-N
XLogP2.79
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide (CID 1009195) is 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide is Cc1c(C(=O)N(C)C)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C#N.
What is the InChIKey of 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide?
The InChIKey is FCURHHJGEFBJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-9-12(8-17)15(25-13(9)16(22)19(2)3)18-14(21)10-5-4-6-11(7-10)20(23)24/h4-7H,1-3H3,(H,18,21).
What are the key properties of 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide?
4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N,3-trimethyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 1009195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).