ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate

C17H18ClN3O2S2 — CID 9172034

IUPACethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)n(CN(C)Cc2ccc(Cl)s2)c1C
InChIInChI=1S/C17H18ClN3O2S2/c1-4-23-17(22)14-7-12(8-19)16(24)21(11(14)2)10-20(3)9-13-5-6-15(18)25-13/h5-7H,4,9-10H2,1-3H3
InChIKeyROFVBEFZWWNPJP-UHFFFAOYSA-N
MW395.94 g/mol
LogP4.38
Rot. Bonds6

About ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate

ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate (PubChem CID 9172034) has the molecular formula C17H18ClN3O2S2 and a molecular weight of 395.94 g/mol. Its IUPAC name is ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate
PubChem CID9172034
Molecular FormulaC17H18ClN3O2S2
Molecular Weight395.94 g/mol
Exact Mass395.05
IUPAC Nameethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(=S)n(CN(C)Cc2ccc(Cl)s2)c1C
InChIInChI=1S/C17H18ClN3O2S2/c1-4-23-17(22)14-7-12(8-19)16(24)21(11(14)2)10-20(3)9-13-5-6-15(18)25-13/h5-7H,4,9-10H2,1-3H3
InChIKeyROFVBEFZWWNPJP-UHFFFAOYSA-N
XLogP4.38
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate?
The IUPAC name of ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate (CID 9172034) is ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(=S)n(CN(C)Cc2ccc(Cl)s2)c1C.
What is the InChIKey of ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate?
The InChIKey is ROFVBEFZWWNPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S2/c1-4-23-17(22)14-7-12(8-19)16(24)21(11(14)2)10-20(3)9-13-5-6-15(18)25-13/h5-7H,4,9-10H2,1-3H3.
What are the key properties of ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate?
ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate has a molecular weight of 395.94 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-cyano-2-methyl-6-sulfanylidenepyridine-3-carboxylate is sourced from PubChem (CID 9172034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).