propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate

C17H15Cl2N3O2S — CID 19932870

IUPACpropan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate
SMILESCC(C)OC(=O)N1c2ncccc2NC(=S)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c1-9(2)24-17(23)22-14(13-10(18)5-3-6-11(13)19)16(25)21-12-7-4-8-20-15(12)22/h3-9,14H,1-2H3,(H,21,25)
InChIKeyDZGGQYRMTMIMOU-UHFFFAOYSA-N
MW396.30 g/mol
LogP5.23
Rot. Bonds2

About propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate

propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate (PubChem CID 19932870) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate
PubChem CID19932870
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Namepropan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate
SMILESCC(C)OC(=O)N1c2ncccc2NC(=S)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c1-9(2)24-17(23)22-14(13-10(18)5-3-6-11(13)19)16(25)21-12-7-4-8-20-15(12)22/h3-9,14H,1-2H3,(H,21,25)
InChIKeyDZGGQYRMTMIMOU-UHFFFAOYSA-N
XLogP5.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate?
The IUPAC name of propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate (CID 19932870) is propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate?
The canonical SMILES for propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate is CC(C)OC(=O)N1c2ncccc2NC(=S)C1c1c(Cl)cccc1Cl.
What is the InChIKey of propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate?
The InChIKey is DZGGQYRMTMIMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-9(2)24-17(23)22-14(13-10(18)5-3-6-11(13)19)16(25)21-12-7-4-8-20-15(12)22/h3-9,14H,1-2H3,(H,21,25).
What are the key properties of propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate?
propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate has a molecular weight of 396.30 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2,6-dichlorophenyl)-2-sulfanylidene-1,3-dihydropyrido[2,3-b]pyrazine-4-carboxylate is sourced from PubChem (CID 19932870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).