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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Related Compounds

5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide
CID 42639000
(2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide
CID 138976793
N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
CID 42640670
N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide
CID 139091116
2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 3528189
(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 716395
(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile
CID 683707
(2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 101143070
2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 11838757
3-(2-amino-4-hydroxyphenyl)-1,1-diethylurea
CID 107698052
5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile
CID 5133685
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000

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).