N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide

C21H21Cl2N5O2S — CID 143838312

IUPACN-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
SMILESC/N=C(\C=C(C)N)NC(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5O2S/c1-12(25)9-17(26-2)27-20(29)19-18(13-3-4-15(22)16(23)10-13)14(11-24)21(31-19)28-5-7-30-8-6-28/h3-4,9-10H,5-8,25H2,1-2H3,(H,26,27,29)
InChIKeyGEQVEMRGNJBALS-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.05
Rot. Bonds4

About N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide

N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 143838312) has the molecular formula C21H21Cl2N5O2S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID143838312
Molecular FormulaC21H21Cl2N5O2S
Molecular Weight478.41 g/mol
Exact Mass477.08
IUPAC NameN-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
SMILESC/N=C(\C=C(C)N)NC(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2N5O2S/c1-12(25)9-17(26-2)27-20(29)19-18(13-3-4-15(22)16(23)10-13)14(11-24)21(31-19)28-5-7-30-8-6-28/h3-4,9-10H,5-8,25H2,1-2H3,(H,26,27,29)
InChIKeyGEQVEMRGNJBALS-UHFFFAOYSA-N
XLogP4.05
TPSA103.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-3-[4-(3,4-dichlorophenyl)but-3-enyl]-5-morpholin-4-ylthiophene-2-carboxylate
CID 66748288
4-cyano-3-[3-(hydroxyamino)phenyl]-5-morpholin-4-ylthiophene-2-carboxamide
CID 118501136
CID 89121331
CID 89121331
3-(2-chloro-4-methylphenyl)-4-cyano-N-(2-hydroxyethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 143838341
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 86640157
4-cyano-3-(2,4-dichlorophenyl)-N'-methanimidoyl-5-morpholin-4-ylthiophene-2-carboximidamide;ethane;fluoromethane
CID 143914710
4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 143838353
4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
CID 143838338
4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 70693798
ethyl 3-[(4-chloro-3-fluorophenyl)methyl]-4-cyano-5-morpholin-4-ylthiophene-2-carboxylate
CID 66748284
5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile
CID 89127254
1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea
CID 68639607

Frequently Asked Questions

What is the IUPAC name of N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide (CID 143838312) is N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide is C/N=C(\C=C(C)N)NC(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is GEQVEMRGNJBALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2S/c1-12(25)9-17(26-2)27-20(29)19-18(13-3-4-15(22)16(23)10-13)14(11-24)21(31-19)28-5-7-30-8-6-28/h3-4,9-10H,5-8,25H2,1-2H3,(H,26,27,29).
What are the key properties of N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide?
N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 478.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-(2-aminoprop-1-enyl)-N-methylcarbonimidoyl]-4-cyano-3-(3,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 143838312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).