11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C19H21NO3S — CID 10382839

IUPAC11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCN(C)CCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C19H21NO3S/c1-20(2)9-10-24-18-15-6-4-3-5-14(15)12-23-17-8-7-13(19(21)22)11-16(17)18/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyREZNTTJXTCGLCG-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.66
Rot. Bonds5

About 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10382839) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10382839
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESCN(C)CCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C19H21NO3S/c1-20(2)9-10-24-18-15-6-4-3-5-14(15)12-23-17-8-7-13(19(21)22)11-16(17)18/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyREZNTTJXTCGLCG-UHFFFAOYSA-N
XLogP3.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10382839) is 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is CN(C)CCSC1c2ccccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is REZNTTJXTCGLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-20(2)9-10-24-18-15-6-4-3-5-14(15)12-23-17-8-7-13(19(21)22)11-16(17)18/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(dimethylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10382839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).