N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide

C22H22N2O4S2 — CID 73255153

IUPACN-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCC1c2ccsc2CCN1C(=O)C=Cc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H22N2O4S2/c1-16-20-11-14-29-21(20)10-12-24(16)22(25)9-6-17-4-7-19(8-5-17)30(26,27)23-15-18-3-2-13-28-18/h2-9,11,13-14,16,23H,10,12,15H2,1H3
InChIKeyCCRQNTCAVJHUGP-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.98
Rot. Bonds6

About N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide

N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide (PubChem CID 73255153) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide
PubChem CID73255153
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC NameN-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCC1c2ccsc2CCN1C(=O)C=Cc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H22N2O4S2/c1-16-20-11-14-29-21(20)10-12-24(16)22(25)9-6-17-4-7-19(8-5-17)30(26,27)23-15-18-3-2-13-28-18/h2-9,11,13-14,16,23H,10,12,15H2,1H3
InChIKeyCCRQNTCAVJHUGP-UHFFFAOYSA-N
XLogP3.98
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949528
4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 26818010
3-(furan-2-yl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 94463277
(E)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8949412
4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 5164208
4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 9163944
(E)-N-cyclopentyl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9214535
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-propylprop-2-enamide
CID 35743980
N-(furan-2-ylmethyl)-4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]benzenesulfonamide
CID 17459740
(E)-N-cyclohexyl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 9337836
2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 24504566
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 42992435

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide (CID 73255153) is N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide is CC1c2ccsc2CCN1C(=O)C=Cc1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
The InChIKey is CCRQNTCAVJHUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-16-20-11-14-29-21(20)10-12-24(16)22(25)9-6-17-4-7-19(8-5-17)30(26,27)23-15-18-3-2-13-28-18/h2-9,11,13-14,16,23H,10,12,15H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide has a molecular weight of 442.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 73255153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).