N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide

C27H29F3N2O5S2 — CID 4023055

IUPACN-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N2O5S2/c1-36-15-4-13-31(39(34,35)22-6-3-5-20(17-22)27(28,29)30)18-25(33)32-14-11-24-23(12-16-38-24)26(32)19-7-9-21(37-2)10-8-19/h3,5-10,12,16-17,26H,4,11,13-15,18H2,1-2H3
InChIKeyJIVDGLNHFCKJFS-UHFFFAOYSA-N
MW582.67 g/mol
LogP4.98
Rot. Bonds10

About N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide

N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 4023055) has the molecular formula C27H29F3N2O5S2 and a molecular weight of 582.67 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID4023055
Molecular FormulaC27H29F3N2O5S2
Molecular Weight582.67 g/mol
Exact Mass582.15
IUPAC NameN-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N2O5S2/c1-36-15-4-13-31(39(34,35)22-6-3-5-20(17-22)27(28,29)30)18-25(33)32-14-11-24-23(12-16-38-24)26(32)19-7-9-21(37-2)10-8-19/h3,5-10,12,16-17,26H,4,11,13-15,18H2,1-2H3
InChIKeyJIVDGLNHFCKJFS-UHFFFAOYSA-N
XLogP4.98
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide (CID 4023055) is N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JIVDGLNHFCKJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5S2/c1-36-15-4-13-31(39(34,35)22-6-3-5-20(17-22)27(28,29)30)18-25(33)32-14-11-24-23(12-16-38-24)26(32)19-7-9-21(37-2)10-8-19/h3,5-10,12,16-17,26H,4,11,13-15,18H2,1-2H3.
What are the key properties of N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 582.67 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4023055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).