3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H25Cl2N3O4S — CID 10624786

IUPAC3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCNC(N)=S)C(c2cccc(Cl)c2Cl)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C21H25Cl2N3O4S/c1-10(2)30-20(28)16-12(4)26-11(3)15(19(27)29-9-8-25-21(24)31)17(16)13-6-5-7-14(22)18(13)23/h5-7,10,17,26H,8-9H2,1-4H3,(H3,24,25,31)
InChIKeyVNVLKZNSBPOXPO-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.56
Rot. Bonds7

About 3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10624786) has the molecular formula C21H25Cl2N3O4S and a molecular weight of 486.42 g/mol. Its IUPAC name is 3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10624786
Molecular FormulaC21H25Cl2N3O4S
Molecular Weight486.42 g/mol
Exact Mass485.09
IUPAC Name3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCNC(N)=S)C(c2cccc(Cl)c2Cl)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C21H25Cl2N3O4S/c1-10(2)30-20(28)16-12(4)26-11(3)15(19(27)29-9-8-25-21(24)31)17(16)13-6-5-7-14(22)18(13)23/h5-7,10,17,26H,8-9H2,1-4H3,(H3,24,25,31)
InChIKeyVNVLKZNSBPOXPO-UHFFFAOYSA-N
XLogP3.56
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10624786) is 3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCNC(N)=S)C(c2cccc(Cl)c2Cl)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of 3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VNVLKZNSBPOXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4S/c1-10(2)30-20(28)16-12(4)26-11(3)15(19(27)29-9-8-25-21(24)31)17(16)13-6-5-7-14(22)18(13)23/h5-7,10,17,26H,8-9H2,1-4H3,(H3,24,25,31).
What are the key properties of 3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 486.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(carbamothioylamino)ethyl] 5-O-propan-2-yl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10624786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).