dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H21N3O5S — CID 88647621

IUPACdimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N(S)C(N)=O)c1
InChIInChI=1S/C18H21N3O5S/c1-9-13(16(22)25-3)15(14(10(2)20-9)17(23)26-4)11-6-5-7-12(8-11)21(27)18(19)24/h5-8,15,20,27H,1-4H3,(H2,19,24)
InChIKeyWILAKKVWACTLBM-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.00
Rot. Bonds4

About dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88647621) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88647621
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namedimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N(S)C(N)=O)c1
InChIInChI=1S/C18H21N3O5S/c1-9-13(16(22)25-3)15(14(10(2)20-9)17(23)26-4)11-6-5-7-12(8-11)21(27)18(19)24/h5-8,15,20,27H,1-4H3,(H2,19,24)
InChIKeyWILAKKVWACTLBM-UHFFFAOYSA-N
XLogP2.00
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-[3-[bis(trifluoromethyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15209637
dimethyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11645365
dimethyl 4-[3-(dimethylcarbamoyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174645212
[3-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 56839786
dimethyl 2,6-dimethyl-4-(3-trimethylsilylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15040763
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163141654

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88647621) is dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N(S)C(N)=O)c1.
What is the InChIKey of dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WILAKKVWACTLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-9-13(16(22)25-3)15(14(10(2)20-9)17(23)26-4)11-6-5-7-12(8-11)21(27)18(19)24/h5-8,15,20,27H,1-4H3,(H2,19,24).
What are the key properties of dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 391.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88647621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).