1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

C18H23NO2S — CID 111107422

IUPAC1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(COCc1cccs1)CN1CCCc2ccccc2C1
InChIInChI=1S/C18H23NO2S/c20-17(13-21-14-18-8-4-10-22-18)12-19-9-3-7-15-5-1-2-6-16(15)11-19/h1-2,4-6,8,10,17,20H,3,7,9,11-14H2
InChIKeyYRSRJMHDDQQPOG-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.07
Rot. Bonds6

About 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 111107422) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID111107422
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(COCc1cccs1)CN1CCCc2ccccc2C1
InChIInChI=1S/C18H23NO2S/c20-17(13-21-14-18-8-4-10-22-18)12-19-9-3-7-15-5-1-2-6-16(15)11-19/h1-2,4-6,8,10,17,20H,3,7,9,11-14H2
InChIKeyYRSRJMHDDQQPOG-UHFFFAOYSA-N
XLogP3.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2381133
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86912362
1-ethoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
CID 63933575
(2R)-1-morpholin-4-yl-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2359827
1-[4-(2-hydroxypropyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 56802833
1-(4-cyclopropylpiperazin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110908448
1-(4-methoxypiperidin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110882492
4-[4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperazin-1-yl]phenol
CID 110877541
(2S)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 95327138
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol
CID 129062379
(2R)-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 96500595
(2R)-1-[(4-chlorophenyl)methoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 878733

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 111107422) is 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is OC(COCc1cccs1)CN1CCCc2ccccc2C1.
What is the InChIKey of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is YRSRJMHDDQQPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c20-17(13-21-14-18-8-4-10-22-18)12-19-9-3-7-15-5-1-2-6-16(15)11-19/h1-2,4-6,8,10,17,20H,3,7,9,11-14H2.
What are the key properties of 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 317.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 111107422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).