4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide

C19H21N3O3S — CID 3511636

IUPAC4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C=Cc2ccc(C)o2)c(C#N)c1C
InChIInChI=1S/C19H21N3O3S/c1-5-22(6-2)19(24)17-13(4)15(11-20)18(26-17)21-16(23)10-9-14-8-7-12(3)25-14/h7-10H,5-6H2,1-4H3,(H,21,23)
InChIKeyLJJROAOFOVZNCM-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.96
Rot. Bonds6

About 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide

4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide (PubChem CID 3511636) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide
PubChem CID3511636
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)C=Cc2ccc(C)o2)c(C#N)c1C
InChIInChI=1S/C19H21N3O3S/c1-5-22(6-2)19(24)17-13(4)15(11-20)18(26-17)21-16(23)10-9-14-8-7-12(3)25-14/h7-10H,5-6H2,1-4H3,(H,21,23)
InChIKeyLJJROAOFOVZNCM-UHFFFAOYSA-N
XLogP3.96
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]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-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide (CID 3511636) is 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)C=Cc2ccc(C)o2)c(C#N)c1C.
What is the InChIKey of 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide?
The InChIKey is LJJROAOFOVZNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-5-22(6-2)19(24)17-13(4)15(11-20)18(26-17)21-16(23)10-9-14-8-7-12(3)25-14/h7-10H,5-6H2,1-4H3,(H,21,23).
What are the key properties of 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide?
4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N-diethyl-3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2-carboxamide is sourced from PubChem (CID 3511636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).