ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate

C14H16N2O2S — CID 71594220

IUPACethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1S(C)(C)#N
InChIInChI=1S/C14H16N2O2S/c1-4-18-14(17)11-9-16-12-8-6-5-7-10(12)13(11)19(2,3)15/h5-9H,4H2,1-3H3
InChIKeyDZZYEQCUENZGRP-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.31
Rot. Bonds2

About ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate

ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate (PubChem CID 71594220) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate
PubChem CID71594220
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nameethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccccc2c1S(C)(C)#N
InChIInChI=1S/C14H16N2O2S/c1-4-18-14(17)11-9-16-12-8-6-5-7-10(12)13(11)19(2,3)15/h5-9H,4H2,1-3H3
InChIKeyDZZYEQCUENZGRP-UHFFFAOYSA-N
XLogP3.31
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate (CID 71594220) is ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccccc2c1S(C)(C)#N.
What is the InChIKey of ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate?
The InChIKey is DZZYEQCUENZGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-4-18-14(17)11-9-16-12-8-6-5-7-10(12)13(11)19(2,3)15/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate?
ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[azanylidyne(dimethyl)-λ6-sulfanyl]quinoline-3-carboxylate is sourced from PubChem (CID 71594220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).