methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate

C20H16FN3O2S2 — CID 89321311

IUPACmethyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1SNc1ccc2c(cnn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H16FN3O2S2/c1-26-20(25)19-18(8-9-27-19)28-23-16-6-7-17-14(10-16)11-22-24(17)12-13-2-4-15(21)5-3-13/h2-11,23H,12H2,1H3
InChIKeyVHPAEQCMASKXIH-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.19
Rot. Bonds6

About methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate

methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate (PubChem CID 89321311) has the molecular formula C20H16FN3O2S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate
PubChem CID89321311
Molecular FormulaC20H16FN3O2S2
Molecular Weight413.50 g/mol
Exact Mass413.07
IUPAC Namemethyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1SNc1ccc2c(cnn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H16FN3O2S2/c1-26-20(25)19-18(8-9-27-19)28-23-16-6-7-17-14(10-16)11-22-24(17)12-13-2-4-15(21)5-3-13/h2-11,23H,12H2,1H3
InChIKeyVHPAEQCMASKXIH-UHFFFAOYSA-N
XLogP5.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate (CID 89321311) is methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate is COC(=O)c1sccc1SNc1ccc2c(cnn2Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate?
The InChIKey is VHPAEQCMASKXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S2/c1-26-20(25)19-18(8-9-27-19)28-23-16-6-7-17-14(10-16)11-22-24(17)12-13-2-4-15(21)5-3-13/h2-11,23H,12H2,1H3.
What are the key properties of methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate?
methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]sulfanylthiophene-2-carboxylate is sourced from PubChem (CID 89321311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).