diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H35N3O6S — CID 10053655

IUPACdiethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1OCCCNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C30H35N3O6S/c1-5-37-28(35)24-19(3)32-20(4)25(29(36)38-6-2)26(24)22-15-10-11-16-23(22)39-18-12-17-31-30(40)33-27(34)21-13-8-7-9-14-21/h7-11,13-16,26,32H,5-6,12,17-18H2,1-4H3,(H2,31,33,34,40)
InChIKeyGVELFRSXSIHMAL-UHFFFAOYSA-N
MW565.69 g/mol
LogP4.12
Rot. Bonds11

About diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10053655) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10053655
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC Namediethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1OCCCNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C30H35N3O6S/c1-5-37-28(35)24-19(3)32-20(4)25(29(36)38-6-2)26(24)22-15-10-11-16-23(22)39-18-12-17-31-30(40)33-27(34)21-13-8-7-9-14-21/h7-11,13-16,26,32H,5-6,12,17-18H2,1-4H3,(H2,31,33,34,40)
InChIKeyGVELFRSXSIHMAL-UHFFFAOYSA-N
XLogP4.12
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

4-(2-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 173370763
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
N-(3-hydroxypropylcarbamothioyl)benzamide
CID 4927187
N-(butylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17143039
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 139687706
benzyl 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103288
benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089313
methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834166

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10053655) is diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1OCCCNC(=S)NC(=O)c1ccccc1.
What is the InChIKey of diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GVELFRSXSIHMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-5-37-28(35)24-19(3)32-20(4)25(29(36)38-6-2)26(24)22-15-10-11-16-23(22)39-18-12-17-31-30(40)33-27(34)21-13-8-7-9-14-21/h7-11,13-16,26,32H,5-6,12,17-18H2,1-4H3,(H2,31,33,34,40).
What are the key properties of diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 565.69 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10053655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).