3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H25Cl2N3O5S — CID 23320831

IUPAC3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCNC(N)=S)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2N3O5S/c1-4-31-20(28)17-14(10-30-9-8-25-21(24)32)26-11(2)15(19(27)29-3)16(17)12-6-5-7-13(22)18(12)23/h5-7,16,26H,4,8-10H2,1-3H3,(H3,24,25,32)
InChIKeyYMMOVAHGWYIISH-UHFFFAOYSA-N
MW502.42 g/mol
LogP2.79
Rot. Bonds9

About 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23320831) has the molecular formula C21H25Cl2N3O5S and a molecular weight of 502.42 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID23320831
Molecular FormulaC21H25Cl2N3O5S
Molecular Weight502.42 g/mol
Exact Mass501.09
IUPAC Name3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCNC(N)=S)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2N3O5S/c1-4-31-20(28)17-14(10-30-9-8-25-21(24)32)26-11(2)15(19(27)29-3)16(17)12-6-5-7-13(22)18(12)23/h5-7,16,26H,4,8-10H2,1-3H3,(H3,24,25,32)
InChIKeyYMMOVAHGWYIISH-UHFFFAOYSA-N
XLogP2.79
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 23320831) is 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCNC(N)=S)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YMMOVAHGWYIISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O5S/c1-4-31-20(28)17-14(10-30-9-8-25-21(24)32)26-11(2)15(19(27)29-3)16(17)12-6-5-7-13(22)18(12)23/h5-7,16,26H,4,8-10H2,1-3H3,(H3,24,25,32).
What are the key properties of 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 502.42 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-[2-(carbamothioylamino)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23320831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).