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

C17H15Cl2N3O2S — CID 169147824

IUPAC1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3sc4c(c23)CN(C(=O)CO)CC4)n1
InChIInChI=1S/C17H15Cl2N3O2S/c1-21-4-2-12(20-21)9-6-11(18)16(19)17-15(9)10-7-22(14(24)8-23)5-3-13(10)25-17/h2,4,6,23H,3,5,7-8H2,1H3
InChIKeyQZEWWAAEBLOJTL-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.49
Rot. Bonds2

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

1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone (PubChem CID 169147824) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
PubChem CID169147824
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Name1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3sc4c(c23)CN(C(=O)CO)CC4)n1
InChIInChI=1S/C17H15Cl2N3O2S/c1-21-4-2-12(20-21)9-6-11(18)16(19)17-15(9)10-7-22(14(24)8-23)5-3-13(10)25-17/h2,4,6,23H,3,5,7-8H2,1H3
InChIKeyQZEWWAAEBLOJTL-UHFFFAOYSA-N
XLogP3.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(6,7-dichloro-9-pyrimidin-5-yl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)-2-hydroxyethanone
CID 169147914
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide;hydrochloride
CID 166630457
1-[10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]-2-hydroxyethanone
CID 155104039
1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone
CID 169197185
1-[6,7-dichloro-9-(1,3-dimethylpyrazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117474
6-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-6-oxohexanoic acid
CID 176557912
1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117349
1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227269
2-amino-1-(7,8-dichloro-5-hydroxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)ethanone
CID 169147853
2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
CID 170103203
1-[6,7-dichloro-9-(2-hydroxyphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139388502
1-[6,7-dichloro-9-(4-methoxy-2-pyridinyl)-1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl]-2-hydroxyethanone
CID 159110818

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone (CID 169147824) is 1-[6,7-dichloro-9-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone is Cn1ccc(-c2cc(Cl)c(Cl)c3sc4c(c23)CN(C(=O)CO)CC4)n1.
What is the InChIKey of 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone?
The InChIKey is QZEWWAAEBLOJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c1-21-4-2-12(20-21)9-6-11(18)16(19)17-15(9)10-7-22(14(24)8-23)5-3-13(10)25-17/h2,4,6,23H,3,5,7-8H2,1H3.
What are the key properties of 1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone?
1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone has a molecular weight of 396.30 g/mol, XLogP of 3.49, 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-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 169147824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).