CID 118094288

C20H13Cl2F2N3NaO2S — CID 118094288

IUPAC—
SMILESCCn1cc(-n2c(Cl)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1.[Na]
InChIInChI=1S/C20H13Cl2F2N3O2S.Na/c1-2-26-9-10(8-25-26)27-17-12(6-7-13(21)16(17)24)18(19(27)22)30-14-5-3-4-11(15(14)23)20(28)29;/h3-9H,2H2,1H3,(H,28,29);
InChIKeyWKVPOJYVFSACDK-UHFFFAOYSA-N
MW491.30 g/mol
LogP5.90
Rot. Bonds5

About CID 118094288

CID 118094288 (PubChem CID 118094288) has the molecular formula C20H13Cl2F2N3NaO2S and a molecular weight of 491.30 g/mol.

Molecular Properties

Compound NameCID 118094288
PubChem CID118094288
Molecular FormulaC20H13Cl2F2N3NaO2S
Molecular Weight491.30 g/mol
Exact Mass490.00
IUPAC Name—
SMILESCCn1cc(-n2c(Cl)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1.[Na]
InChIInChI=1S/C20H13Cl2F2N3O2S.Na/c1-2-26-9-10(8-25-26)27-17-12(6-7-13(21)16(17)24)18(19(27)22)30-14-5-3-4-11(15(14)23)20(28)29;/h3-9H,2H2,1H3,(H,28,29);
InChIKeyWKVPOJYVFSACDK-UHFFFAOYSA-N
XLogP5.90
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.30
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid;ethane
CID 170568344
2-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanol
CID 145194431
1-[3-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanone;1-[3-[2,6-dichloro-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanyl-2-fluorophenyl]ethanone;1-[3-[2,6-dichloro-7-fluoro-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorophenyl]ethanone
CID 159074638
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanyl-2-fluoro-N'-phenylbenzohydrazide
CID 130458276
3-[6-chloro-1-(1-ethylpyrazol-4-yl)-7-fluoro-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765428
3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 118094247
6-[6-chloro-7-fluoro-2-methyl-1-(1-propylpyrazol-4-yl)indol-3-yl]sulfanylpyridine-2-carboxylic acid
CID 71078418
ethyl 3-[6-chloro-2-cyclopropyl-7-fluoro-1-[1-(3-hydroxy-2,2-dimethylpropyl)pyrazol-4-yl]indol-3-yl]sulfanyl-2-fluorobenzoate
CID 118104186
sodium 6-[6-chloro-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoroindol-3-yl]sulfanylpyridine-2-carboxylate
CID 118094272
3-[2,6-dichloro-4-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 174240900
3-[1-[1-(4-amino-4-oxobutyl)pyrazol-4-yl]-6-chloro-2-cyclopropylindol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 166729772
3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
CID 107957133

Frequently Asked Questions

What is the IUPAC name of CID 118094288?
The IUPAC name of CID 118094288 (CID 118094288) is not available.
What is the SMILES notation for CID 118094288?
The canonical SMILES for CID 118094288 is CCn1cc(-n2c(Cl)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1.[Na].
What is the InChIKey of CID 118094288?
The InChIKey is WKVPOJYVFSACDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F2N3O2S.Na/c1-2-26-9-10(8-25-26)27-17-12(6-7-13(21)16(17)24)18(19(27)22)30-14-5-3-4-11(15(14)23)20(28)29;/h3-9H,2H2,1H3,(H,28,29);.
What are the key properties of CID 118094288?
CID 118094288 has a molecular weight of 491.30 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118094288 is sourced from PubChem (CID 118094288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).