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

C23H20FN3O4S2 — CID 174532951

IUPACmethyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)CC=CNc1ccc2c(cnn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O4S2/c1-31-23(28)22-21(9-11-32-22)33(29,30)12-2-10-25-19-7-8-20-17(13-19)14-26-27(20)15-16-3-5-18(24)6-4-16/h2-11,13-14,25H,12,15H2,1H3
InChIKeyBDUJYHNPYZKXJB-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.47
Rot. Bonds8

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

methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate (PubChem CID 174532951) has the molecular formula C23H20FN3O4S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate
PubChem CID174532951
Molecular FormulaC23H20FN3O4S2
Molecular Weight485.56 g/mol
Exact Mass485.09
IUPAC Namemethyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)CC=CNc1ccc2c(cnn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O4S2/c1-31-23(28)22-21(9-11-32-22)33(29,30)12-2-10-25-19-7-8-20-17(13-19)14-26-27(20)15-16-3-5-18(24)6-4-16/h2-11,13-14,25H,12,15H2,1H3
InChIKeyBDUJYHNPYZKXJB-UHFFFAOYSA-N
XLogP4.47
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate (CID 174532951) is methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)CC=CNc1ccc2c(cnn2Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate?
The InChIKey is BDUJYHNPYZKXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S2/c1-31-23(28)22-21(9-11-32-22)33(29,30)12-2-10-25-19-7-8-20-17(13-19)14-26-27(20)15-16-3-5-18(24)6-4-16/h2-11,13-14,25H,12,15H2,1H3.
What are the key properties of methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate?
methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]amino]prop-2-enylsulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 174532951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).