1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C22H13ClF4N4O4S — CID 163667998

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(N2C(=O)c3cscc3N[NH+]2[O-])c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C22H13ClF4N4O4S/c23-15-3-2-12(24)5-10(15)7-29-17-4-1-11(22(25,26)27)6-13(17)18(19(29)21(33)34)30-20(32)14-8-36-9-16(14)28-31(30)35/h1-6,8-9,28,31H,7H2,(H,33,34)
InChIKeyJACHCGHZWOSWSO-UHFFFAOYSA-N
MW540.88 g/mol
LogP4.55
Rot. Bonds4

About 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 163667998) has the molecular formula C22H13ClF4N4O4S and a molecular weight of 540.88 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID163667998
Molecular FormulaC22H13ClF4N4O4S
Molecular Weight540.88 g/mol
Exact Mass540.03
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(N2C(=O)c3cscc3N[NH+]2[O-])c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1Cl
InChIInChI=1S/C22H13ClF4N4O4S/c23-15-3-2-12(24)5-10(15)7-29-17-4-1-11(22(25,26)27)6-13(17)18(19(29)21(33)34)30-20(32)14-8-36-9-16(14)28-31(30)35/h1-6,8-9,28,31H,7H2,(H,33,34)
InChIKeyJACHCGHZWOSWSO-UHFFFAOYSA-N
XLogP4.55
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.88
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
CID 90260459
1-[(2,4-dimethylphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-nitrofuran-2-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 160680956
N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132414
2-[4-chloro-2-oxo-7-(trifluoromethyl)quinolin-1-yl]acetic acid
CID 69290578
3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 162561730
1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 102616561
[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium
CID 163975680
[1-[(2-chlorophenyl)methyl]-3-phenyl-5-(trifluoromethyl)indol-2-yl]methanol
CID 140928472
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-methylindole-2-carboxylic acid
CID 58331591
1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 102616851
1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 58240884
N-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindol-5-yl]-2-(4-fluorophenyl)acetamide
CID 11202071

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 163667998) is 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1c(N2C(=O)c3cscc3N[NH+]2[O-])c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is JACHCGHZWOSWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N4O4S/c23-15-3-2-12(24)5-10(15)7-29-17-4-1-11(22(25,26)27)6-13(17)18(19(29)21(33)34)30-20(32)14-8-36-9-16(14)28-31(30)35/h1-6,8-9,28,31H,7H2,(H,33,34).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 540.88 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-3-(2-oxido-4-oxo-1,2-dihydrothieno[3,4-d]triazin-2-ium-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 163667998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).