ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate

C21H19NO3S — CID 15634368

IUPACethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)C1Cc2c(sc3ccccc23)CN1C(=O)c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-2-25-21(24)17-12-16-15-10-6-7-11-18(15)26-19(16)13-22(17)20(23)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3
InChIKeyUOCMRVVPXMPAEO-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.03
Rot. Bonds3

About ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate

ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate (PubChem CID 15634368) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate
PubChem CID15634368
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Nameethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)C1Cc2c(sc3ccccc23)CN1C(=O)c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-2-25-21(24)17-12-16-15-10-6-7-11-18(15)26-19(16)13-22(17)20(23)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3
InChIKeyUOCMRVVPXMPAEO-UHFFFAOYSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

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CID 23625321
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cyclohexyl (3R)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 49860717
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate (CID 15634368) is ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)C1Cc2c(sc3ccccc23)CN1C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is UOCMRVVPXMPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-2-25-21(24)17-12-16-15-10-6-7-11-18(15)26-19(16)13-22(17)20(23)14-8-4-3-5-9-14/h3-11,17H,2,12-13H2,1H3.
What are the key properties of ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate?
ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 15634368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).