1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone

C19H17Cl2N3O2S — CID 169147831

IUPAC1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone
SMILESCNc1ccc(-c2cc(Cl)c(Cl)c3sc4c(c23)CCN(C(=O)CO)C4)cn1
InChIInChI=1S/C19H17Cl2N3O2S/c1-22-15-3-2-10(7-23-15)12-6-13(20)18(21)19-17(12)11-4-5-24(16(26)9-25)8-14(11)27-19/h2-3,6-7,25H,4-5,8-9H2,1H3,(H,22,23)
InChIKeyIMQOYRVYQMPUTO-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.19
Rot. Bonds3

About 1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone

1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone (PubChem CID 169147831) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone
PubChem CID169147831
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone
SMILESCNc1ccc(-c2cc(Cl)c(Cl)c3sc4c(c23)CCN(C(=O)CO)C4)cn1
InChIInChI=1S/C19H17Cl2N3O2S/c1-22-15-3-2-10(7-23-15)12-6-13(20)18(21)19-17(12)11-4-5-24(16(26)9-25)8-14(11)27-19/h2-3,6-7,25H,4-5,8-9H2,1H3,(H,22,23)
InChIKeyIMQOYRVYQMPUTO-UHFFFAOYSA-N
XLogP4.19
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone (CID 169147831) is 1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-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-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone is CNc1ccc(-c2cc(Cl)c(Cl)c3sc4c(c23)CCN(C(=O)CO)C4)cn1.
What is the InChIKey of 1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone?
The InChIKey is IMQOYRVYQMPUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-22-15-3-2-10(7-23-15)12-6-13(20)18(21)19-17(12)11-4-5-24(16(26)9-25)8-14(11)27-19/h2-3,6-7,25H,4-5,8-9H2,1H3,(H,22,23).
What are the key properties of 1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone?
1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone has a molecular weight of 422.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7,8-dichloro-5-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 169147831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).