4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride

C23H21ClN2O2S — CID 90199081

IUPAC4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(OCc2ccccc2)ccn1-c1ccc2sc3c(c2c1)CNCC3
InChIInChI=1S/C23H20N2O2S.ClH/c26-23-13-18(27-15-16-4-2-1-3-5-16)9-11-25(23)17-6-7-21-19(12-17)20-14-24-10-8-22(20)28-21;/h1-7,9,11-13,24H,8,10,14-15H2;1H
InChIKeyDSBCWEIUBFQUTM-UHFFFAOYSA-N
MW424.95 g/mol
LogP4.70
Rot. Bonds4

About 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride

4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride (PubChem CID 90199081) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
PubChem CID90199081
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC Name4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(OCc2ccccc2)ccn1-c1ccc2sc3c(c2c1)CNCC3
InChIInChI=1S/C23H20N2O2S.ClH/c26-23-13-18(27-15-16-4-2-1-3-5-16)9-11-25(23)17-6-7-21-19(12-17)20-14-24-10-8-22(20)28-21;/h1-7,9,11-13,24H,8,10,14-15H2;1H
InChIKeyDSBCWEIUBFQUTM-UHFFFAOYSA-N
XLogP4.70
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride?
The IUPAC name of 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride (CID 90199081) is 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride?
The canonical SMILES for 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride is Cl.O=c1cc(OCc2ccccc2)ccn1-c1ccc2sc3c(c2c1)CNCC3.
What is the InChIKey of 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride?
The InChIKey is DSBCWEIUBFQUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S.ClH/c26-23-13-18(27-15-16-4-2-1-3-5-16)9-11-25(23)17-6-7-21-19(12-17)20-14-24-10-8-22(20)28-21;/h1-7,9,11-13,24H,8,10,14-15H2;1H.
What are the key properties of 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride?
4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride has a molecular weight of 424.95 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 90199081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).