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

C20H24N2O3S — CID 142428400

IUPAC[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC(O)CN1CCc2sccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O3S/c23-18(13-21-8-6-19-17(11-21)7-10-26-19)14-25-20(24)22-9-5-15-3-1-2-4-16(15)12-22/h1-4,7,10,18,23H,5-6,8-9,11-14H2
InChIKeyWRKMZRFEGRIOKW-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.66
Rot. Bonds4

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

[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142428400) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142428400
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC(O)CN1CCc2sccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N2O3S/c23-18(13-21-8-6-19-17(11-21)7-10-26-19)14-25-20(24)22-9-5-15-3-1-2-4-16(15)12-22/h1-4,7,10,18,23H,5-6,8-9,11-14H2
InChIKeyWRKMZRFEGRIOKW-UHFFFAOYSA-N
XLogP2.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroxypropyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 142686755
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 4-acetyl-1,4-diazepane-1-carboxylate
CID 142428363
[3-(1,3,4,7,8,9-hexahydropyrido[3,4-b]indol-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167055680
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 56816880
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-ethoxypropan-2-ol
CID 63931900
ethyl 4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
CID 30415507
N-[4-[(2R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 36946736
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 163801134
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylpropanoic acid
CID 63069623
phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 155520189

Frequently Asked Questions

What is the IUPAC name of [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142428400) is [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCC(O)CN1CCc2sccc2C1)N1CCc2ccccc2C1.
What is the InChIKey of [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WRKMZRFEGRIOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-18(13-21-8-6-19-17(11-21)7-10-26-19)14-25-20(24)22-9-5-15-3-1-2-4-16(15)12-22/h1-4,7,10,18,23H,5-6,8-9,11-14H2.
What are the key properties of [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142428400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).