4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide

C25H25FN2O4S2 — CID 4006519

IUPAC4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O4S2/c1-3-14-27(34(30,31)21-10-6-19(26)7-11-21)17-24(29)28-15-12-23-22(13-16-33-23)25(28)18-4-8-20(32-2)9-5-18/h3-11,13,16,25H,1,12,14-15,17H2,2H3
InChIKeyVPQLVXZUCWZYGW-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.25
Rot. Bonds8

About 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide

4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 4006519) has the molecular formula C25H25FN2O4S2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID4006519
Molecular FormulaC25H25FN2O4S2
Molecular Weight500.62 g/mol
Exact Mass500.12
IUPAC Name4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H25FN2O4S2/c1-3-14-27(34(30,31)21-10-6-19(26)7-11-21)17-24(29)28-15-12-23-22(13-16-33-23)25(28)18-4-8-20(32-2)9-5-18/h3-11,13,16,25H,1,12,14-15,17H2,2H3
InChIKeyVPQLVXZUCWZYGW-UHFFFAOYSA-N
XLogP4.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide (CID 4006519) is 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is VPQLVXZUCWZYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S2/c1-3-14-27(34(30,31)21-10-6-19(26)7-11-21)17-24(29)28-15-12-23-22(13-16-33-23)25(28)18-4-8-20(32-2)9-5-18/h3-11,13,16,25H,1,12,14-15,17H2,2H3.
What are the key properties of 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide?
4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 500.62 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 4006519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).