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

C18H27N3O4S — CID 57264408

IUPAC5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CNC(N)=S)N=C(C)C(C(=O)OC)C1C1CCCC1
InChIInChI=1S/C18H27N3O4S/c1-4-25-17(23)15-12(9-20-18(19)26)21-10(2)13(16(22)24-3)14(15)11-7-5-6-8-11/h11,13-14H,4-9H2,1-3H3,(H3,19,20,26)
InChIKeyRUETZWOTOMVFJK-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.71
Rot. Bonds6

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

5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57264408) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57264408
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CNC(N)=S)N=C(C)C(C(=O)OC)C1C1CCCC1
InChIInChI=1S/C18H27N3O4S/c1-4-25-17(23)15-12(9-20-18(19)26)21-10(2)13(16(22)24-3)14(15)11-7-5-6-8-11/h11,13-14H,4-9H2,1-3H3,(H3,19,20,26)
InChIKeyRUETZWOTOMVFJK-UHFFFAOYSA-N
XLogP1.71
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 57264408) is 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CNC(N)=S)N=C(C)C(C(=O)OC)C1C1CCCC1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RUETZWOTOMVFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-4-25-17(23)15-12(9-20-18(19)26)21-10(2)13(16(22)24-3)14(15)11-7-5-6-8-11/h11,13-14H,4-9H2,1-3H3,(H3,19,20,26).
What are the key properties of 5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 6-[(carbamothioylamino)methyl]-4-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 381.50 g/mol, XLogP of 1.71, 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-cyclopentyl-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57264408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).