ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate

C10H10N2O3S — CID 101201111

IUPACethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2cccnc2NC1=S
InChIInChI=1S/C10H10N2O3S/c1-2-14-10(13)7-9(16)12-8-6(15-7)4-3-5-11-8/h3-5,7H,2H2,1H3,(H,11,12,16)
InChIKeyYFLIBWKDLNJUKK-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.14
Rot. Bonds2

About ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate

ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate (PubChem CID 101201111) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
PubChem CID101201111
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Nameethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2cccnc2NC1=S
InChIInChI=1S/C10H10N2O3S/c1-2-14-10(13)7-9(16)12-8-6(15-7)4-3-5-11-8/h3-5,7H,2H2,1H3,(H,11,12,16)
InChIKeyYFLIBWKDLNJUKK-UHFFFAOYSA-N
XLogP1.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990407
2-ethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 13087443
ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate
CID 67521184
(3S)-3-amino-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4-thione
CID 167004975
2-iodo-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 91884397
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
2-(3-amino-3-methylbutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990354
ethyl 2-[(2R,3S)-2-methyl-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetate
CID 165402702
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-yl]propanoate
CID 169258326
ethyl (2R)-2-[(2R,3S)-2-methyl-2,3-dihydrofuro[3,2-b]pyridin-3-yl]propanoate
CID 165402705
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
4H-pyrido[3,2-b][1,4]oxazine-3-thione
CID 91621570

Frequently Asked Questions

What is the IUPAC name of ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate?
The IUPAC name of ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate (CID 101201111) is ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate.
What is the SMILES notation for ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate?
The canonical SMILES for ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate is CCOC(=O)C1Oc2cccnc2NC1=S.
What is the InChIKey of ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate?
The InChIKey is YFLIBWKDLNJUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-2-14-10(13)7-9(16)12-8-6(15-7)4-3-5-11-8/h3-5,7H,2H2,1H3,(H,11,12,16).
What are the key properties of ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate?
ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate has a molecular weight of 238.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-sulfanylidene-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate is sourced from PubChem (CID 101201111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).