methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

C15H8ClFN4O3S — CID 68980008

IUPACmethyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)cc1Cl
InChIInChI=1S/C15H8ClFN4O3S/c1-24-14(22)11-10-9-12(18-5-19-13(9)25-11)21(15(23)20-10)8-3-2-6(17)4-7(8)16/h2-5H,1H3,(H,20,23)
InChIKeyRTJGFPKDBMQANY-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.95
Rot. Bonds2

About methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (PubChem CID 68980008) has the molecular formula C15H8ClFN4O3S and a molecular weight of 378.77 g/mol. Its IUPAC name is methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
PubChem CID68980008
Molecular FormulaC15H8ClFN4O3S
Molecular Weight378.77 g/mol
Exact Mass378.00
IUPAC Namemethyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)cc1Cl
InChIInChI=1S/C15H8ClFN4O3S/c1-24-14(22)11-10-9-12(18-5-19-13(9)25-11)21(15(23)20-10)8-3-2-6(17)4-7(8)16/h2-5H,1H3,(H,20,23)
InChIKeyRTJGFPKDBMQANY-UHFFFAOYSA-N
XLogP3.95
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate with MolForge

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Related Compounds

4-[(3-Chloro-4-fluorophenyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855389
Methyl 4-[(4-fluorophenyl)amino]-5-methylthiopheno[2,3-d]pyrimidine-6-carboxyl ate
CID 2239542
Ethyl 4-(3-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1069990
Methyl 3-amino-6-chlorothieno(2,3-b)1,8-naphthyridine-2-carboxylate
CID 56773895
Ethyl 5-(2-chlorophenyl)-7-(methylthio)-5H-1-thia-3,5,6,8-tetraazaacenaphthylene-2-carboxylate
CID 390763
Ethyl 5-(2-chlorophenyl)-7-(methylthio)-4,5-dihydro-3H-1-thia-3,5,6,8-tetraazaacenaphthylene-2-carboxylate
CID 394379
ethyl 5-(3,4-difluorophenyl)-7-(methylsulfanyl)-4,5-dihydro-3H-1-thia-3,5,6,8-tetraazaacenaphthylene-2-carboxylate
CID 399952
Ethyl 4-(2-chloro-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4103711
Ethyl 4-(2-chloro-4-fluoroanilino)-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4435280
Ethyl 4-(2-chloro-4-fluoroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24071786
7-(2-Chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 57808652
7-(3-Chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 57808675

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The IUPAC name of methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (CID 68980008) is methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.
What is the SMILES notation for methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The canonical SMILES for methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is COC(=O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)cc1Cl.
What is the InChIKey of methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The InChIKey is RTJGFPKDBMQANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN4O3S/c1-24-14(22)11-10-9-12(18-5-19-13(9)25-11)21(15(23)20-10)8-3-2-6(17)4-7(8)16/h2-5H,1H3,(H,20,23).
What are the key properties of methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate has a molecular weight of 378.77 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is sourced from PubChem (CID 68980008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).