5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide

C17H20N4O3S — CID 42639172

IUPAC5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCCN(CC)C(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccc(O)cc1
InChIInChI=1S/C17H20N4O3S/c1-3-21(4-2)17(24)20-16(23)14-13(12(9-18)15(19)25-14)10-5-7-11(22)8-6-10/h5-8,13-14,22H,3-4,19H2,1-2H3,(H,20,23,24)
InChIKeyRRQYFRTYXCHDPR-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.86
Rot. Bonds4

About 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide

5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide (PubChem CID 42639172) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide
PubChem CID42639172
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide
SMILESCCN(CC)C(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccc(O)cc1
InChIInChI=1S/C17H20N4O3S/c1-3-21(4-2)17(24)20-16(23)14-13(12(9-18)15(19)25-14)10-5-7-11(22)8-6-10/h5-8,13-14,22H,3-4,19H2,1-2H3,(H,20,23,24)
InChIKeyRRQYFRTYXCHDPR-UHFFFAOYSA-N
XLogP1.86
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide (CID 42639172) is 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide is CCN(CC)C(=O)NC(=O)C1SC(N)=C(C#N)C1c1ccc(O)cc1.
What is the InChIKey of 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is RRQYFRTYXCHDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-21(4-2)17(24)20-16(23)14-13(12(9-18)15(19)25-14)10-5-7-11(22)8-6-10/h5-8,13-14,22H,3-4,19H2,1-2H3,(H,20,23,24).
What are the key properties of 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide?
5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 42639172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).