(5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine

C16H19NOS — CID 66906023

IUPAC(5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1-c1cccs1)[C@H](C)CNCC2
InChIInChI=1S/C16H19NOS/c1-11-10-17-6-5-12-8-15(18-2)14(9-13(11)12)16-4-3-7-19-16/h3-4,7-9,11,17H,5-6,10H2,1-2H3/t11-/m1/s1
InChIKeyBOQDOEZEZODMKK-LLVKDONJSA-N
MW273.40 g/mol
LogP3.67
Rot. Bonds2

About (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine

(5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 66906023) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID66906023
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name(5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1-c1cccs1)[C@H](C)CNCC2
InChIInChI=1S/C16H19NOS/c1-11-10-17-6-5-12-8-15(18-2)14(9-13(11)12)16-4-3-7-19-16/h3-4,7-9,11,17H,5-6,10H2,1-2H3/t11-/m1/s1
InChIKeyBOQDOEZEZODMKK-LLVKDONJSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 66906023) is (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1cc2c(cc1-c1cccs1)[C@H](C)CNCC2.
What is the InChIKey of (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is BOQDOEZEZODMKK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19NOS/c1-11-10-17-6-5-12-8-15(18-2)14(9-13(11)12)16-4-3-7-19-16/h3-4,7-9,11,17H,5-6,10H2,1-2H3/t11-/m1/s1.
What are the key properties of (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine?
(5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 273.40 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-methoxy-5-methyl-7-thiophen-2-yl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 66906023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).