ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate

C16H13ClFN3O3S — CID 9464680

IUPACethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate
SMILESCCOC(=O)c1sc2nnn(Cc3c(F)cccc3Cl)c(=O)c2c1C
InChIInChI=1S/C16H13ClFN3O3S/c1-3-24-16(23)13-8(2)12-14(25-13)19-20-21(15(12)22)7-9-10(17)5-4-6-11(9)18/h4-6H,3,7H2,1-2H3
InChIKeyYKFBOMUWJVIWDO-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.18
Rot. Bonds4

About ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate

ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate (PubChem CID 9464680) has the molecular formula C16H13ClFN3O3S and a molecular weight of 381.82 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate
PubChem CID9464680
Molecular FormulaC16H13ClFN3O3S
Molecular Weight381.82 g/mol
Exact Mass381.04
IUPAC Nameethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate
SMILESCCOC(=O)c1sc2nnn(Cc3c(F)cccc3Cl)c(=O)c2c1C
InChIInChI=1S/C16H13ClFN3O3S/c1-3-24-16(23)13-8(2)12-14(25-13)19-20-21(15(12)22)7-9-10(17)5-4-6-11(9)18/h4-6H,3,7H2,1-2H3
InChIKeyYKFBOMUWJVIWDO-UHFFFAOYSA-N
XLogP3.18
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785113
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874080
ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55482037
ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 167761951
ethyl 2-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 2767597
ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 14653307
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643661
3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 7453909
ethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 5105542
ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 38979115

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate?
The IUPAC name of ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate (CID 9464680) is ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate is CCOC(=O)c1sc2nnn(Cc3c(F)cccc3Cl)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate?
The InChIKey is YKFBOMUWJVIWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3S/c1-3-24-16(23)13-8(2)12-14(25-13)19-20-21(15(12)22)7-9-10(17)5-4-6-11(9)18/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate?
ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate is sourced from PubChem (CID 9464680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).