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

C31H40N2O3S2 — CID 4019585

IUPACN-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
SMILESCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C31H40N2O3S2/c1-8-15-32(38(35,36)30-22(3)18-21(2)19-23(30)4)20-28(34)33-16-13-27-26(14-17-37-27)29(33)24-9-11-25(12-10-24)31(5,6)7/h9-12,14,17-19,29H,8,13,15-16,20H2,1-7H3
InChIKeyFHCFEUWSFBEHEM-UHFFFAOYSA-N
MW552.81 g/mol
LogP6.55
Rot. Bonds7

About 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

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 (PubChem CID 4019585) has the molecular formula C31H40N2O3S2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
PubChem CID4019585
Molecular FormulaC31H40N2O3S2
Molecular Weight552.81 g/mol
Exact Mass552.25
IUPAC NameN-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide
SMILESCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C31H40N2O3S2/c1-8-15-32(38(35,36)30-22(3)18-21(2)19-23(30)4)20-28(34)33-16-13-27-26(14-17-37-27)29(33)24-9-11-25(12-10-24)31(5,6)7/h9-12,14,17-19,29H,8,13,15-16,20H2,1-7H3
InChIKeyFHCFEUWSFBEHEM-UHFFFAOYSA-N
XLogP6.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-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-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-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4562824
N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-propylnaphthalene-1-sulfonamide
CID 3927764
4-tert-butyl-N-(2-methoxyethyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
CID 4283832
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-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 3683707
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide
CID 42776225
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylnaphthalene-1-sulfonamide
CID 3929561

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 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?
The InChIKey is FHCFEUWSFBEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3S2/c1-8-15-32(38(35,36)30-22(3)18-21(2)19-23(30)4)20-28(34)33-16-13-27-26(14-17-37-27)29(33)24-9-11-25(12-10-24)31(5,6)7/h9-12,14,17-19,29H,8,13,15-16,20H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 552.81 g/mol, XLogP of 6.55, 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-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4,6-trimethyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 4019585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).