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

C28H34N2O4S2 — CID 4283832

IUPAC4-tert-butyl-N-(2-methoxyethyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
SMILESCOCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H34N2O4S2/c1-28(2,3)22-10-12-23(13-11-22)36(32,33)29(17-18-34-4)20-26(31)30-16-14-25-24(15-19-35-25)27(30)21-8-6-5-7-9-21/h5-13,15,19,27H,14,16-18,20H2,1-4H3
InChIKeyHDISQSLSRBDHKC-UHFFFAOYSA-N
MW526.72 g/mol
LogP4.86
Rot. Bonds8

About 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

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 (PubChem CID 4283832) has the molecular formula C28H34N2O4S2 and a molecular weight of 526.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methoxyethyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
PubChem CID4283832
Molecular FormulaC28H34N2O4S2
Molecular Weight526.72 g/mol
Exact Mass526.20
IUPAC Name4-tert-butyl-N-(2-methoxyethyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
SMILESCOCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H34N2O4S2/c1-28(2,3)22-10-12-23(13-11-22)36(32,33)29(17-18-34-4)20-26(31)30-16-14-25-24(15-19-35-25)27(30)21-8-6-5-7-9-21/h5-13,15,19,27H,14,16-18,20H2,1-4H3
InChIKeyHDISQSLSRBDHKC-UHFFFAOYSA-N
XLogP4.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]naphthalene-2-sulfonamide
CID 5037183
4-chloro-N-(3-methoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
CID 3932524
4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 4316604
4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 3897296
4-chloro-N-(3-methoxypropyl)-3-nitro-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
CID 3419129
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
2-methoxy-N-(2-methoxyethyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 3963088
2-chloro-N-(2-methoxyethyl)-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]acetamide
CID 7396506
4-chloro-N-(2-methoxyethyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 4038047
N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide
CID 4311405
N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-propylnaphthalene-1-sulfonamide
CID 3927764
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is HDISQSLSRBDHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S2/c1-28(2,3)22-10-12-23(13-11-22)36(32,33)29(17-18-34-4)20-26(31)30-16-14-25-24(15-19-35-25)27(30)21-8-6-5-7-9-21/h5-13,15,19,27H,14,16-18,20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 526.72 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4283832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).