4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide

C19H22Cl2N4O3S — CID 143838338

IUPAC4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
SMILESCNC=O.N#Cc1c(N2CCOCC2)sc(NCCO)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O2S.C2H5NO/c18-11-1-2-12(14(19)9-11)15-13(10-20)17(22-4-7-24-8-5-22)25-16(15)21-3-6-23;1-3-2-4/h1-2,9,21,23H,3-8H2;2H,1H3,(H,3,4)
InChIKeyNYUQURSABHZBSJ-UHFFFAOYSA-N
MW457.38 g/mol
LogP3.20
Rot. Bonds6

About 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide

4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide (PubChem CID 143838338) has the molecular formula C19H22Cl2N4O3S and a molecular weight of 457.38 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
PubChem CID143838338
Molecular FormulaC19H22Cl2N4O3S
Molecular Weight457.38 g/mol
Exact Mass456.08
IUPAC Name4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
SMILESCNC=O.N#Cc1c(N2CCOCC2)sc(NCCO)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O2S.C2H5NO/c18-11-1-2-12(14(19)9-11)15-13(10-20)17(22-4-7-24-8-5-22)25-16(15)21-3-6-23;1-3-2-4/h1-2,9,21,23H,3-8H2;2H,1H3,(H,3,4)
InChIKeyNYUQURSABHZBSJ-UHFFFAOYSA-N
XLogP3.20
TPSA97.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea
CID 68639607
CID 89121331
CID 89121331
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 86640157
3-(2-chloro-4-methylphenyl)-4-cyano-N-(2-hydroxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 143838341
4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 143838353
4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane
CID 143914710
4-(2,4-dichlorophenyl)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68529304
N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide
CID 143838344
4-cyano-3-(2,4-dichlorophenyl)-5-[2-(2-hydroxyethyl)morpholin-4-yl]-N'-methanimidoylthiophene-2-carboximidamide
CID 90179240
4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 44554904
3-(2,4-dichlorophenyl)-4-isocyano-N-(2-methoxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 58022909
N-(2-aminoethyl)-3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 59249988

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide?
The IUPAC name of 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide (CID 143838338) is 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide?
The canonical SMILES for 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide is CNC=O.N#Cc1c(N2CCOCC2)sc(NCCO)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide?
The InChIKey is NYUQURSABHZBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S.C2H5NO/c18-11-1-2-12(14(19)9-11)15-13(10-20)17(22-4-7-24-8-5-22)25-16(15)21-3-6-23;1-3-2-4/h1-2,9,21,23H,3-8H2;2H,1H3,(H,3,4).
What are the key properties of 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide?
4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide has a molecular weight of 457.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide is sourced from PubChem (CID 143838338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).