N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide

C27H31FN2O3S2 — CID 5107281

IUPACN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
SMILESCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H31FN2O3S2/c1-5-12-29(35(32,33)27-19(3)15-18(2)16-20(27)4)17-25(31)30-13-10-24-23(11-14-34-24)26(30)21-6-8-22(28)9-7-21/h6-9,11,14-16,26H,5,10,12-13,17H2,1-4H3
InChIKeyFSQCPFVSUDNIHE-UHFFFAOYSA-N
MW514.69 g/mol
LogP5.39
Rot. Bonds7

About N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide

N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide (PubChem CID 5107281) has the molecular formula C27H31FN2O3S2 and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
PubChem CID5107281
Molecular FormulaC27H31FN2O3S2
Molecular Weight514.69 g/mol
Exact Mass514.18
IUPAC NameN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
SMILESCCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H31FN2O3S2/c1-5-12-29(35(32,33)27-19(3)15-18(2)16-20(27)4)17-25(31)30-13-10-24-23(11-14-34-24)26(30)21-6-8-22(28)9-7-21/h6-9,11,14-16,26H,5,10,12-13,17H2,1-4H3
InChIKeyFSQCPFVSUDNIHE-UHFFFAOYSA-N
XLogP5.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
CID 4019585
N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide
CID 4553902
N-(2-methoxyethyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 5027708
N-(3-methoxypropyl)-2,4,6-trimethyl-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 3284073
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propylbenzenesulfonamide
CID 3449920
N-ethyl-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 3509670
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 3915343
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylhexanamide
CID 3915347
1-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]pentan-1-one
CID 7226296
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylnonanamide
CID 5027977
N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 5116611
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
CID 4553905

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide (CID 5107281) is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide is CCCN(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide?
The InChIKey is FSQCPFVSUDNIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3S2/c1-5-12-29(35(32,33)27-19(3)15-18(2)16-20(27)4)17-25(31)30-13-10-24-23(11-14-34-24)26(30)21-6-8-22(28)9-7-21/h6-9,11,14-16,26H,5,10,12-13,17H2,1-4H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide?
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide has a molecular weight of 514.69 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 5107281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).