2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate

C22H23NO3S — CID 8966730

IUPAC2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
SMILESCOCCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccccc1)CCCC3
InChIInChI=1S/C22H23NO3S/c1-14-18(22(24)26-13-12-25-2)19(15-8-4-3-5-9-15)20-16-10-6-7-11-17(16)27-21(20)23-14/h3-5,8-9H,6-7,10-13H2,1-2H3
InChIKeyBBQZOVOEWJNENF-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.95
Rot. Bonds5

About 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate

2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate (PubChem CID 8966730) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
PubChem CID8966730
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
SMILESCOCCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccccc1)CCCC3
InChIInChI=1S/C22H23NO3S/c1-14-18(22(24)26-13-12-25-2)19(15-8-4-3-5-9-15)20-16-10-6-7-11-17(16)27-21(20)23-14/h3-5,8-9H,6-7,10-13H2,1-2H3
InChIKeyBBQZOVOEWJNENF-UHFFFAOYSA-N
XLogP4.95
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate with MolForge

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Related Compounds

2-methoxyethyl 6-methyl-4-phenylthieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 71891224
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
CID 66597514
methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate
CID 11516675
2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid
CID 4792888
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
methyl 2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridine-5-carboxylate
CID 54096227
N-(4-fluorophenyl)-10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-11-carboxamide
CID 2458778
2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 152611768
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate
CID 66603347
2-[4-(4-aminophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67637288
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate (CID 8966730) is 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate is COCCOC(=O)c1c(C)nc2sc3c(c2c1-c1ccccc1)CCCC3.
What is the InChIKey of 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is BBQZOVOEWJNENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-14-18(22(24)26-13-12-25-2)19(15-8-4-3-5-9-15)20-16-10-6-7-11-17(16)27-21(20)23-14/h3-5,8-9H,6-7,10-13H2,1-2H3.
What are the key properties of 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate?
2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 8966730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).