1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone

C18H14Cl2N2O2S — CID 169147808

IUPAC1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone
SMILESO=C(CO)N1CCc2c(sc3c(Cl)c(Cl)cc(-c4ccncc4)c23)C1
InChIInChI=1S/C18H14Cl2N2O2S/c19-13-7-12(10-1-4-21-5-2-10)16-11-3-6-22(15(24)9-23)8-14(11)25-18(16)17(13)20/h1-2,4-5,7,23H,3,6,8-9H2
InChIKeyTYQQIXNKHNWIPS-UHFFFAOYSA-N
MW393.30 g/mol
LogP4.15
Rot. Bonds2

About 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone

1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone (PubChem CID 169147808) has the molecular formula C18H14Cl2N2O2S and a molecular weight of 393.30 g/mol. Its IUPAC name is 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone
PubChem CID169147808
Molecular FormulaC18H14Cl2N2O2S
Molecular Weight393.30 g/mol
Exact Mass392.02
IUPAC Name1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone
SMILESO=C(CO)N1CCc2c(sc3c(Cl)c(Cl)cc(-c4ccncc4)c23)C1
InChIInChI=1S/C18H14Cl2N2O2S/c19-13-7-12(10-1-4-21-5-2-10)16-11-3-6-22(15(24)9-23)8-14(11)25-18(16)17(13)20/h1-2,4-5,7,23H,3,6,8-9H2
InChIKeyTYQQIXNKHNWIPS-UHFFFAOYSA-N
XLogP4.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone?
The IUPAC name of 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone (CID 169147808) is 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone is O=C(CO)N1CCc2c(sc3c(Cl)c(Cl)cc(-c4ccncc4)c23)C1.
What is the InChIKey of 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone?
The InChIKey is TYQQIXNKHNWIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S/c19-13-7-12(10-1-4-21-5-2-10)16-11-3-6-22(15(24)9-23)8-14(11)25-18(16)17(13)20/h1-2,4-5,7,23H,3,6,8-9H2.
What are the key properties of 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone?
1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone has a molecular weight of 393.30 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dichloro-5-pyridin-4-yl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)-2-hydroxyethanone is sourced from PubChem (CID 169147808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).