11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol

C23H23NOS — CID 14594833

IUPAC11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol
SMILESCN(C)Cc1ccc(C2(O)c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C23H23NOS/c1-24(2)15-17-11-13-19(14-12-17)23(25)20-8-4-3-7-18(20)16-26-22-10-6-5-9-21(22)23/h3-14,25H,15-16H2,1-2H3
InChIKeyDMVZIBMGJAPFSA-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.64
Rot. Bonds3

About 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol

11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol (PubChem CID 14594833) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol.

Molecular Properties

Compound Name11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol
PubChem CID14594833
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC Name11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol
SMILESCN(C)Cc1ccc(C2(O)c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C23H23NOS/c1-24(2)15-17-11-13-19(14-12-17)23(25)20-8-4-3-7-18(20)16-26-22-10-6-5-9-21(22)23/h3-14,25H,15-16H2,1-2H3
InChIKeyDMVZIBMGJAPFSA-UHFFFAOYSA-N
XLogP4.64
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol?
The IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol (CID 14594833) is 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol.
What is the SMILES notation for 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol?
The canonical SMILES for 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol is CN(C)Cc1ccc(C2(O)c3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol?
The InChIKey is DMVZIBMGJAPFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NOS/c1-24(2)15-17-11-13-19(14-12-17)23(25)20-8-4-3-7-18(20)16-26-22-10-6-5-9-21(22)23/h3-14,25H,15-16H2,1-2H3.
What are the key properties of 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol?
11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol has a molecular weight of 361.51 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(dimethylamino)methyl]phenyl]-6H-benzo[c][1]benzothiepin-11-ol is sourced from PubChem (CID 14594833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).