methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

C17H17NO4S2 — CID 91939361

IUPACmethyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C17H17NO4S2/c1-22-17(19)16-14-8-11-23-15(14)7-10-18(16)24(20,21)12-9-13-5-3-2-4-6-13/h2-6,8-9,11-12,16H,7,10H2,1H3
InChIKeyQUGVHGSRPUPYKJ-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.82
Rot. Bonds4

About methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (PubChem CID 91939361) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
PubChem CID91939361
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Namemethyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C17H17NO4S2/c1-22-17(19)16-14-8-11-23-15(14)7-10-18(16)24(20,21)12-9-13-5-3-2-4-6-13/h2-6,8-9,11-12,16H,7,10H2,1H3
InChIKeyQUGVHGSRPUPYKJ-UHFFFAOYSA-N
XLogP2.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565508
methyl 5-(4-bromophenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565449
methyl 5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565495
methyl 4-hydroxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxylate
CID 115971436
methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565484
methyl 5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565316
methyl 5-(2-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565267
methyl 5-(5-phenyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565392
5-(methylsulfonylmethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 82839318
methyl 5-(9H-xanthene-9-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565363
methyl 5-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 121130833
methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 97105128

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (CID 91939361) is methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is COC(=O)C1c2ccsc2CCN1S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is QUGVHGSRPUPYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-22-17(19)16-14-8-11-23-15(14)7-10-18(16)24(20,21)12-9-13-5-3-2-4-6-13/h2-6,8-9,11-12,16H,7,10H2,1H3.
What are the key properties of methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 91939361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).