4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide

C16H14N4O5S — CID 19580077

IUPAC4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide
SMILESCc1c(C(=O)N(C)C)sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C#N
InChIInChI=1S/C16H14N4O5S/c1-9-11(8-17)15(26-14(9)16(22)19(2)3)18-12(21)6-4-10-5-7-13(25-10)20(23)24/h4-7H,1-3H3,(H,18,21)/b6-4+
InChIKeyKYODFJCBBUFRCZ-GQCTYLIASA-N
MW374.38 g/mol
LogP2.78
Rot. Bonds5

About 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide

4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide (PubChem CID 19580077) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide
PubChem CID19580077
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide
SMILESCc1c(C(=O)N(C)C)sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C#N
InChIInChI=1S/C16H14N4O5S/c1-9-11(8-17)15(26-14(9)16(22)19(2)3)18-12(21)6-4-10-5-7-13(25-10)20(23)24/h4-7H,1-3H3,(H,18,21)/b6-4+
InChIKeyKYODFJCBBUFRCZ-GQCTYLIASA-N
XLogP2.78
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide (CID 19580077) is 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide is Cc1c(C(=O)N(C)C)sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C#N.
What is the InChIKey of 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide?
The InChIKey is KYODFJCBBUFRCZ-GQCTYLIASA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-9-11(8-17)15(26-14(9)16(22)19(2)3)18-12(21)6-4-10-5-7-13(25-10)20(23)24/h4-7H,1-3H3,(H,18,21)/b6-4+.
What are the key properties of 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide?
4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide has a molecular weight of 374.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N,3-trimethyl-5-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 19580077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).