4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide

C26H29BrN2O3S2 — CID 3544596

IUPAC4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccccc1C1c2ccsc2CCN1C(=O)CN(CC(C)C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H29BrN2O3S2/c1-18(2)16-28(34(31,32)21-10-8-20(27)9-11-21)17-25(30)29-14-12-24-23(13-15-33-24)26(29)22-7-5-4-6-19(22)3/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3
InChIKeyNOOIUMWSNQMOEA-UHFFFAOYSA-N
MW561.57 g/mol
LogP5.64
Rot. Bonds7

About 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide

4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 3544596) has the molecular formula C26H29BrN2O3S2 and a molecular weight of 561.57 g/mol. Its IUPAC name is 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID3544596
Molecular FormulaC26H29BrN2O3S2
Molecular Weight561.57 g/mol
Exact Mass560.08
IUPAC Name4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccccc1C1c2ccsc2CCN1C(=O)CN(CC(C)C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H29BrN2O3S2/c1-18(2)16-28(34(31,32)21-10-8-20(27)9-11-21)17-25(30)29-14-12-24-23(13-15-33-24)26(29)22-7-5-4-6-19(22)3/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3
InChIKeyNOOIUMWSNQMOEA-UHFFFAOYSA-N
XLogP5.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 4045852
2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 4211815
4-chloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzenesulfonamide
CID 4211817
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-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 7364041
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2,2-diphenylacetamide
CID 3616882
N-(furan-2-ylmethyl)-4-methoxy-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 5018329
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-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
CID 3965072
N-[2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylnaphthalene-1-sulfonamide
CID 92516408
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 4291761
N-cyclopropyl-3-methyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 3560861

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide (CID 3544596) is 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide is Cc1ccccc1C1c2ccsc2CCN1C(=O)CN(CC(C)C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is NOOIUMWSNQMOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O3S2/c1-18(2)16-28(34(31,32)21-10-8-20(27)9-11-21)17-25(30)29-14-12-24-23(13-15-33-24)26(29)22-7-5-4-6-19(22)3/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3.
What are the key properties of 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?
4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 561.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 3544596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).