3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol

C20H23NO2S — CID 19367726

IUPAC3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol
SMILESCOc1ccc2c(c1)SCCC(CN(C)C)=C2c1cccc(O)c1
InChIInChI=1S/C20H23NO2S/c1-21(2)13-15-9-10-24-19-12-17(23-3)7-8-18(19)20(15)14-5-4-6-16(22)11-14/h4-8,11-12,22H,9-10,13H2,1-3H3
InChIKeyIOXJOZPKJWKZDV-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.26
Rot. Bonds4

About 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol

3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol (PubChem CID 19367726) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol
PubChem CID19367726
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol
SMILESCOc1ccc2c(c1)SCCC(CN(C)C)=C2c1cccc(O)c1
InChIInChI=1S/C20H23NO2S/c1-21(2)13-15-9-10-24-19-12-17(23-3)7-8-18(19)20(15)14-5-4-6-16(22)11-14/h4-8,11-12,22H,9-10,13H2,1-3H3
InChIKeyIOXJOZPKJWKZDV-UHFFFAOYSA-N
XLogP4.26
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol?
The IUPAC name of 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol (CID 19367726) is 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol is COc1ccc2c(c1)SCCC(CN(C)C)=C2c1cccc(O)c1.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol?
The InChIKey is IOXJOZPKJWKZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-21(2)13-15-9-10-24-19-12-17(23-3)7-8-18(19)20(15)14-5-4-6-16(22)11-14/h4-8,11-12,22H,9-10,13H2,1-3H3.
What are the key properties of 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol?
3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol has a molecular weight of 341.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]-8-methoxy-2,3-dihydro-1-benzothiepin-5-yl]phenol is sourced from PubChem (CID 19367726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).