[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate

C19H13ClF2N2O2S — CID 151010076

IUPAC[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate
SMILESCc1nn(Cc2csc3ccc(Cl)cc23)c2cc(OC(=O)C(F)F)ccc12
InChIInChI=1S/C19H13ClF2N2O2S/c1-10-14-4-3-13(26-19(25)18(21)22)7-16(14)24(23-10)8-11-9-27-17-5-2-12(20)6-15(11)17/h2-7,9,18H,8H2,1H3
InChIKeyLVXBYLVRTIYVEX-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.43
Rot. Bonds4

About [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate

[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate (PubChem CID 151010076) has the molecular formula C19H13ClF2N2O2S and a molecular weight of 406.84 g/mol. Its IUPAC name is [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate
PubChem CID151010076
Molecular FormulaC19H13ClF2N2O2S
Molecular Weight406.84 g/mol
Exact Mass406.04
IUPAC Name[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate
SMILESCc1nn(Cc2csc3ccc(Cl)cc23)c2cc(OC(=O)C(F)F)ccc12
InChIInChI=1S/C19H13ClF2N2O2S/c1-10-14-4-3-13(26-19(25)18(21)22)7-16(14)24(23-10)8-11-9-27-17-5-2-12(20)6-15(11)17/h2-7,9,18H,8H2,1H3
InChIKeyLVXBYLVRTIYVEX-UHFFFAOYSA-N
XLogP5.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-Chloro-6-fluorophenyl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate
CID 150451060
[3-Benzyl-2-(thiophen-2-ylmethyl)indazol-6-yl] tert-butyl carbonate
CID 67212217
CID 162320545
CID 162320545
CID 172704285
CID 172704285

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate?
The IUPAC name of [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate (CID 151010076) is [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate.
What is the SMILES notation for [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate?
The canonical SMILES for [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate is Cc1nn(Cc2csc3ccc(Cl)cc23)c2cc(OC(=O)C(F)F)ccc12.
What is the InChIKey of [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate?
The InChIKey is LVXBYLVRTIYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O2S/c1-10-14-4-3-13(26-19(25)18(21)22)7-16(14)24(23-10)8-11-9-27-17-5-2-12(20)6-15(11)17/h2-7,9,18H,8H2,1H3.
What are the key properties of [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate?
[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate has a molecular weight of 406.84 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-methylindazol-6-yl] 2,2-difluoroacetate is sourced from PubChem (CID 151010076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).