methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H21FN2O5S2 — CID 42436773

IUPACmethyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESC/C=C(\C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(F)cc3)c2C(=O)OC)C1
InChIInChI=1S/C20H21FN2O5S2/c1-4-12(2)18(24)23-10-9-15-16(11-23)29-20(17(15)19(25)28-3)30(26,27)22-14-7-5-13(21)6-8-14/h4-8,22H,9-11H2,1-3H3/b12-4+
InChIKeyYTMFRKDTTNIXQC-UUILKARUSA-N
MW452.53 g/mol
LogP3.33
Rot. Bonds5

About methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 42436773) has the molecular formula C20H21FN2O5S2 and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID42436773
Molecular FormulaC20H21FN2O5S2
Molecular Weight452.53 g/mol
Exact Mass452.09
IUPAC Namemethyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESC/C=C(\C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(F)cc3)c2C(=O)OC)C1
InChIInChI=1S/C20H21FN2O5S2/c1-4-12(2)18(24)23-10-9-15-16(11-23)29-20(17(15)19(25)28-3)30(26,27)22-14-7-5-13(21)6-8-14/h4-8,22H,9-11H2,1-3H3/b12-4+
InChIKeyYTMFRKDTTNIXQC-UUILKARUSA-N
XLogP3.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 42436773) is methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is C/C=C(\C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(F)cc3)c2C(=O)OC)C1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is YTMFRKDTTNIXQC-UUILKARUSA-N. The full InChI is InChI=1S/C20H21FN2O5S2/c1-4-12(2)18(24)23-10-9-15-16(11-23)29-20(17(15)19(25)28-3)30(26,27)22-14-7-5-13(21)6-8-14/h4-8,22H,9-11H2,1-3H3/b12-4+.
What are the key properties of methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)sulfamoyl]-6-[(E)-2-methylbut-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 42436773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).