(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

C17H18ClNOS — CID 66560602

IUPAC(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C17H17NOS.ClH/c18-15-11-10-12-6-4-5-9-14(12)17(16(15)19)20-13-7-2-1-3-8-13;/h1-9,15,17H,10-11,18H2;1H/t15-,17+;/m0./s1
InChIKeyBRHNLLAQHHAIOC-KPVRICSOSA-N
MW319.86 g/mol
LogP3.78
Rot. Bonds2

About (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (PubChem CID 66560602) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

Molecular Properties

Compound Name(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
PubChem CID66560602
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.N[C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C17H17NOS.ClH/c18-15-11-10-12-6-4-5-9-14(12)17(16(15)19)20-13-7-2-1-3-8-13;/h1-9,15,17H,10-11,18H2;1H/t15-,17+;/m0./s1
InChIKeyBRHNLLAQHHAIOC-KPVRICSOSA-N
XLogP3.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The IUPAC name of (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (CID 66560602) is (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.
What is the SMILES notation for (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The canonical SMILES for (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is Cl.N[C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O.
What is the InChIKey of (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The InChIKey is BRHNLLAQHHAIOC-KPVRICSOSA-N. The full InChI is InChI=1S/C17H17NOS.ClH/c18-15-11-10-12-6-4-5-9-14(12)17(16(15)19)20-13-7-2-1-3-8-13;/h1-9,15,17H,10-11,18H2;1H/t15-,17+;/m0./s1.
What are the key properties of (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride has a molecular weight of 319.86 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is sourced from PubChem (CID 66560602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).