methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

C18H19NO4S2 — CID 90565508

IUPACmethyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1S(=O)(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S2/c1-13-3-5-14(6-4-13)9-12-25(21,22)19-10-7-16-15(8-11-24-16)17(19)18(20)23-2/h3-6,8-9,11-12,17H,7,10H2,1-2H3/b12-9+
InChIKeyVFTWQUVHBAGSBM-FMIVXFBMSA-N
MW377.49 g/mol
LogP3.13
Rot. Bonds4

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

methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (PubChem CID 90565508) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
PubChem CID90565508
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Namemethyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1S(=O)(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S2/c1-13-3-5-14(6-4-13)9-12-25(21,22)19-10-7-16-15(8-11-24-16)17(19)18(20)23-2/h3-6,8-9,11-12,17H,7,10H2,1-2H3/b12-9+
InChIKeyVFTWQUVHBAGSBM-FMIVXFBMSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 5-(2-phenylethenylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 91939361
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 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-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 121130833
methyl 5-(2-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565267
N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
CID 5162496
methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 57030008
methyl 5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565269
methyl 5-(4-fluorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565283
methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565354

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (CID 90565508) is methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is COC(=O)C1c2ccsc2CCN1S(=O)(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is VFTWQUVHBAGSBM-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-13-3-5-14(6-4-13)9-12-25(21,22)19-10-7-16-15(8-11-24-16)17(19)18(20)23-2/h3-6,8-9,11-12,17H,7,10H2,1-2H3/b12-9+.
What are the key properties of methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 90565508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).