(2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one

C18H21NO2S — CID 97261393

IUPAC(2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
SMILESC[C@H](Cc1cccs1)C(=O)N1CC[C@H](O)c2ccccc2C1
InChIInChI=1S/C18H21NO2S/c1-13(11-15-6-4-10-22-15)18(21)19-9-8-17(20)16-7-3-2-5-14(16)12-19/h2-7,10,13,17,20H,8-9,11-12H2,1H3/t13-,17+/m1/s1
InChIKeyKDEYQJMQDALDKW-DYVFJYSZSA-N
MW315.44 g/mol
LogP3.39
Rot. Bonds3

About (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one

(2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one (PubChem CID 97261393) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
PubChem CID97261393
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
SMILESC[C@H](Cc1cccs1)C(=O)N1CC[C@H](O)c2ccccc2C1
InChIInChI=1S/C18H21NO2S/c1-13(11-15-6-4-10-22-15)18(21)19-9-8-17(20)16-7-3-2-5-14(16)12-19/h2-7,10,13,17,20H,8-9,11-12H2,1H3/t13-,17+/m1/s1
InChIKeyKDEYQJMQDALDKW-DYVFJYSZSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 111560882
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 111459544
(3R)-1-[(2S)-2-methyl-3-thiophen-2-ylpropanoyl]piperidine-3-carboxylic acid
CID 124576808
3-methyl-1-(2-methyl-3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119257607
(3R)-3-methyl-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124693497
N-[[(3S)-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 97216650
3-methyl-7-(2-methyl-3-thiophen-2-ylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999803
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
(2S)-2-methyl-3-thiophen-2-yl-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95776589
2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 69185144
3-hydroxy-N-(1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxamide
CID 110896289
(3R)-4-[(2S)-2-methyl-3-thiophen-2-ylpropanoyl]morpholine-3-carboxylic acid
CID 125150196

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one?
The IUPAC name of (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one (CID 97261393) is (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one is C[C@H](Cc1cccs1)C(=O)N1CC[C@H](O)c2ccccc2C1.
What is the InChIKey of (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one?
The InChIKey is KDEYQJMQDALDKW-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-13(11-15-6-4-10-22-15)18(21)19-9-8-17(20)16-7-3-2-5-14(16)12-19/h2-7,10,13,17,20H,8-9,11-12H2,1H3/t13-,17+/m1/s1.
What are the key properties of (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one?
(2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one has a molecular weight of 315.44 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5S)-5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-methyl-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 97261393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).