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

C20H22N2O6S2 — CID 90565354

IUPACmethyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H22N2O6S2/c1-27-20(24)18-16-7-13-29-17(16)6-8-22(18)19(23)14-2-4-15(5-3-14)30(25,26)21-9-11-28-12-10-21/h2-5,7,13,18H,6,8-12H2,1H3
InChIKeyZJDYKUXJOAPEPV-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.68
Rot. Bonds4

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

methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (PubChem CID 90565354) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
PubChem CID90565354
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC Namemethyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)C1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H22N2O6S2/c1-27-20(24)18-16-7-13-29-17(16)6-8-22(18)19(23)14-2-4-15(5-3-14)30(25,26)21-9-11-28-12-10-21/h2-5,7,13,18H,6,8-12H2,1H3
InChIKeyZJDYKUXJOAPEPV-UHFFFAOYSA-N
XLogP1.68
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26002365
methyl 5-(6-oxo-1H-pyridine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565186
methyl 5-(4-bromophenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565449
(3-morpholin-4-ylsulfonylphenyl)-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 41079148
methyl 5-(2-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565267
methyl 5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565495
methyl 4-[[(1S)-6,7-dimethoxy-2-(4-morpholin-4-ylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 92907240
methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565484
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 3446039
methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate
CID 118538510

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (CID 90565354) is methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is COC(=O)C1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is ZJDYKUXJOAPEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-27-20(24)18-16-7-13-29-17(16)6-8-22(18)19(23)14-2-4-15(5-3-14)30(25,26)21-9-11-28-12-10-21/h2-5,7,13,18H,6,8-12H2,1H3.
What are the key properties of methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 90565354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).