7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one

C19H21BrN2O2S — CID 165391608

IUPAC7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(Br)ccc2CCN1CC(O)CN1CCc2sccc2C1
InChIInChI=1S/C19H21BrN2O2S/c20-15-2-1-13-3-7-22(19(24)17(13)9-15)12-16(23)11-21-6-4-18-14(10-21)5-8-25-18/h1-2,5,8-9,16,23H,3-4,6-7,10-12H2
InChIKeyCZNRITZQIWZNMH-UHFFFAOYSA-N
MW421.36 g/mol
LogP2.93
Rot. Bonds4

About 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one

7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 165391608) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
PubChem CID165391608
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(Br)ccc2CCN1CC(O)CN1CCc2sccc2C1
InChIInChI=1S/C19H21BrN2O2S/c20-15-2-1-13-3-7-22(19(24)17(13)9-15)12-16(23)11-21-6-4-18-14(10-21)5-8-25-18/h1-2,5,8-9,16,23H,3-4,6-7,10-12H2
InChIKeyCZNRITZQIWZNMH-UHFFFAOYSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
CID 139468047
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one
CID 175513282
2-[(2R)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
CID 155425843
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethoxypropan-2-ol
CID 63931900
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142428400
6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one
CID 36697872
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylpropanoic acid
CID 63069623
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine
CID 159913643
CID 163883246
CID 163883246
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 164945226

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one (CID 165391608) is 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one is O=C1c2cc(Br)ccc2CCN1CC(O)CN1CCc2sccc2C1.
What is the InChIKey of 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is CZNRITZQIWZNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c20-15-2-1-13-3-7-22(19(24)17(13)9-15)12-16(23)11-21-6-4-18-14(10-21)5-8-25-18/h1-2,5,8-9,16,23H,3-4,6-7,10-12H2.
What are the key properties of 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one?
7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 421.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 165391608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).