5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C20H31N3O4S — CID 57249987

IUPAC5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CNC(N)=S)N=C(C)C(C(=O)OC)C1C1CCCCCC1
InChIInChI=1S/C20H31N3O4S/c1-4-27-19(25)17-14(11-22-20(21)28)23-12(2)15(18(24)26-3)16(17)13-9-7-5-6-8-10-13/h13,15-16H,4-11H2,1-3H3,(H3,21,22,28)
InChIKeyYKJJRYOUTMHVCL-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.49
Rot. Bonds6

About 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57249987) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57249987
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CNC(N)=S)N=C(C)C(C(=O)OC)C1C1CCCCCC1
InChIInChI=1S/C20H31N3O4S/c1-4-27-19(25)17-14(11-22-20(21)28)23-12(2)15(18(24)26-3)16(17)13-9-7-5-6-8-10-13/h13,15-16H,4-11H2,1-3H3,(H3,21,22,28)
InChIKeyYKJJRYOUTMHVCL-UHFFFAOYSA-N
XLogP2.49
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 57249987) is 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CNC(N)=S)N=C(C)C(C(=O)OC)C1C1CCCCCC1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YKJJRYOUTMHVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-4-27-19(25)17-14(11-22-20(21)28)23-12(2)15(18(24)26-3)16(17)13-9-7-5-6-8-10-13/h13,15-16H,4-11H2,1-3H3,(H3,21,22,28).
What are the key properties of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 409.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cycloheptyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57249987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).