methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride

C19H21Cl2NO2S — CID 67386561

IUPACmethyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride
SMILESCOC(=O)C(Sc1c(Cl)ccc2c1CCNCC2)c1ccccc1.Cl
InChIInChI=1S/C19H20ClNO2S.ClH/c1-23-19(22)17(14-5-3-2-4-6-14)24-18-15-10-12-21-11-9-13(15)7-8-16(18)20;/h2-8,17,21H,9-12H2,1H3;1H
InChIKeyHQNOIEAKVPKRJN-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.46
Rot. Bonds4

About methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride

methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride (PubChem CID 67386561) has the molecular formula C19H21Cl2NO2S and a molecular weight of 398.36 g/mol. Its IUPAC name is methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride
PubChem CID67386561
Molecular FormulaC19H21Cl2NO2S
Molecular Weight398.36 g/mol
Exact Mass397.07
IUPAC Namemethyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride
SMILESCOC(=O)C(Sc1c(Cl)ccc2c1CCNCC2)c1ccccc1.Cl
InChIInChI=1S/C19H20ClNO2S.ClH/c1-23-19(22)17(14-5-3-2-4-6-14)24-18-15-10-12-21-11-9-13(15)7-8-16(18)20;/h2-8,17,21H,9-12H2,1H3;1H
InChIKeyHQNOIEAKVPKRJN-UHFFFAOYSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride?
The IUPAC name of methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride (CID 67386561) is methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride.
What is the SMILES notation for methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride?
The canonical SMILES for methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride is COC(=O)C(Sc1c(Cl)ccc2c1CCNCC2)c1ccccc1.Cl.
What is the InChIKey of methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride?
The InChIKey is HQNOIEAKVPKRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2S.ClH/c1-23-19(22)17(14-5-3-2-4-6-14)24-18-15-10-12-21-11-9-13(15)7-8-16(18)20;/h2-8,17,21H,9-12H2,1H3;1H.
What are the key properties of methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride?
methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride has a molecular weight of 398.36 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-2-phenylacetate;hydrochloride is sourced from PubChem (CID 67386561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).