1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone

C17H13Cl2N3O2S — CID 169147914

IUPAC1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone
SMILESO=C(CO)N1CCc2sc3c(Cl)c(Cl)cc(-c4cncnc4)c3c2C1
InChIInChI=1S/C17H13Cl2N3O2S/c18-12-3-10(9-4-20-8-21-5-9)15-11-6-22(14(24)7-23)2-1-13(11)25-17(15)16(12)19/h3-5,8,23H,1-2,6-7H2
InChIKeyBDNGJEHNYLHJRU-UHFFFAOYSA-N
MW394.28 g/mol
LogP3.54
Rot. Bonds2

About 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone

1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone (PubChem CID 169147914) has the molecular formula C17H13Cl2N3O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone
PubChem CID169147914
Molecular FormulaC17H13Cl2N3O2S
Molecular Weight394.28 g/mol
Exact Mass393.01
IUPAC Name1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone
SMILESO=C(CO)N1CCc2sc3c(Cl)c(Cl)cc(-c4cncnc4)c3c2C1
InChIInChI=1S/C17H13Cl2N3O2S/c18-12-3-10(9-4-20-8-21-5-9)15-11-6-22(14(24)7-23)2-1-13(11)25-17(15)16(12)19/h3-5,8,23H,1-2,6-7H2
InChIKeyBDNGJEHNYLHJRU-UHFFFAOYSA-N
XLogP3.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone?
The IUPAC name of 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone (CID 169147914) is 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone.
What is the SMILES notation for 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone is O=C(CO)N1CCc2sc3c(Cl)c(Cl)cc(-c4cncnc4)c3c2C1.
What is the InChIKey of 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone?
The InChIKey is BDNGJEHNYLHJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S/c18-12-3-10(9-4-20-8-21-5-9)15-11-6-22(14(24)7-23)2-1-13(11)25-17(15)16(12)19/h3-5,8,23H,1-2,6-7H2.
What are the key properties of 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone?
1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone has a molecular weight of 394.28 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone is sourced from PubChem (CID 169147914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).