1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone

C18H15Cl2N3O2S — CID 169147902

IUPAC1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
SMILESNc1ccc(-c2cc(Cl)c(Cl)c3sc4c(c23)CN(C(=O)CO)CC4)cn1
InChIInChI=1S/C18H15Cl2N3O2S/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-23(15(25)8-24)4-3-13(11)26-18(16)17(12)20/h1-2,5-6,24H,3-4,7-8H2,(H2,21,22)
InChIKeyFZTBETOWYJSWGY-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.73
Rot. Bonds2

About 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone

1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone (PubChem CID 169147902) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
PubChem CID169147902
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC Name1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
SMILESNc1ccc(-c2cc(Cl)c(Cl)c3sc4c(c23)CN(C(=O)CO)CC4)cn1
InChIInChI=1S/C18H15Cl2N3O2S/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-23(15(25)8-24)4-3-13(11)26-18(16)17(12)20/h1-2,5-6,24H,3-4,7-8H2,(H2,21,22)
InChIKeyFZTBETOWYJSWGY-UHFFFAOYSA-N
XLogP3.73
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone (CID 169147902) is 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone is Nc1ccc(-c2cc(Cl)c(Cl)c3sc4c(c23)CN(C(=O)CO)CC4)cn1.
What is the InChIKey of 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone?
The InChIKey is FZTBETOWYJSWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-23(15(25)8-24)4-3-13(11)26-18(16)17(12)20/h1-2,5-6,24H,3-4,7-8H2,(H2,21,22).
What are the key properties of 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone?
1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone has a molecular weight of 408.31 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 169147902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).