methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate

C22H23N3O4S — CID 134575258

IUPACmethyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncc2OC)C1
InChIInChI=1S/C22H23N3O4S/c1-28-19-13-23-9-8-14(19)12-24-17-10-15(22(27)29-2)11-18(26)20(17)21(30)25-16-6-4-3-5-7-16/h3-9,13,15,24H,10-12H2,1-2H3,(H,25,30)
InChIKeyBWRNKEUBYIOIHN-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.03
Rot. Bonds7

About methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate

methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate (PubChem CID 134575258) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate
PubChem CID134575258
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncc2OC)C1
InChIInChI=1S/C22H23N3O4S/c1-28-19-13-23-9-8-14(19)12-24-17-10-15(22(27)29-2)11-18(26)20(17)21(30)25-16-6-4-3-5-7-16/h3-9,13,15,24H,10-12H2,1-2H3,(H,25,30)
InChIKeyBWRNKEUBYIOIHN-UHFFFAOYSA-N
XLogP3.03
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate
CID 129246551
N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 163224436
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
CID 118606718
5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide
CID 118613437
5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide
CID 129246328
N-(3,5-difluorophenyl)-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566617
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607189
4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118606736
(2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid
CID 166773312
methyl 3-anilino-2-[3-(2-hydroxyethoxy)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindole-6-carboxylate
CID 134575266
N-(3,5-difluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 142566524
N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide
CID 169185622

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate (CID 134575258) is methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate is COC(=O)C1CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncc2OC)C1.
What is the InChIKey of methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is BWRNKEUBYIOIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-28-19-13-23-9-8-14(19)12-24-17-10-15(22(27)29-2)11-18(26)20(17)21(30)25-16-6-4-3-5-7-16/h3-9,13,15,24H,10-12H2,1-2H3,(H,25,30).
What are the key properties of methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate?
methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134575258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).