N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide

C23H21N3O3S2 — CID 55541242

IUPACN-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2c2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S2/c24-13-4-14-25-31(28,29)19-9-7-18(8-10-19)23(27)26-15-11-21-20(12-16-30-21)22(26)17-5-2-1-3-6-17/h1-3,5-10,12,16,22,25H,4,11,14-15H2
InChIKeyAGBORRSIQWNZQI-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.73
Rot. Bonds6

About N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide

N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide (PubChem CID 55541242) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide
PubChem CID55541242
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2c2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S2/c24-13-4-14-25-31(28,29)19-9-7-18(8-10-19)23(27)26-15-11-21-20(12-16-30-21)22(26)17-5-2-1-3-6-17/h1-3,5-10,12,16,22,25H,4,11,14-15H2
InChIKeyAGBORRSIQWNZQI-UHFFFAOYSA-N
XLogP3.73
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzenesulfonamide
CID 33166182
(4-bromophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 21264434
[4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 55429502
N-[4-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]phenyl]benzenesulfonamide
CID 25335520
4-methyl-3-[4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]-1H-imidazol-2-one
CID 55986211
4-fluoro-N-methyl-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide
CID 55540941
1-methyl-5-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyridin-2-one
CID 138556110
N-(2-cyanoethyl)-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 86954626
(4-chloro-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9245771
(4-methoxyphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 5253149
(2-fluorophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9451372
[4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 2739402

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide (CID 55541242) is N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide is N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2c2ccccc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide?
The InChIKey is AGBORRSIQWNZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c24-13-4-14-25-31(28,29)19-9-7-18(8-10-19)23(27)26-15-11-21-20(12-16-30-21)22(26)17-5-2-1-3-6-17/h1-3,5-10,12,16,22,25H,4,11,14-15H2.
What are the key properties of N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide?
N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide has a molecular weight of 451.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55541242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).