6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol

C24H25NOS — CID 14594838

IUPAC6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol
SMILESCN(C)Cc1ccc(C(O)C2c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C24H25NOS/c1-25(2)15-17-11-13-18(14-12-17)24(26)23-20-8-4-3-7-19(20)16-27-22-10-6-5-9-21(22)23/h3-14,23-24,26H,15-16H2,1-2H3
InChIKeyJUSRCRKDUOJNMM-UHFFFAOYSA-N
MW375.54 g/mol
LogP5.22
Rot. Bonds4

About 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol

6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol (PubChem CID 14594838) has the molecular formula C24H25NOS and a molecular weight of 375.54 g/mol. Its IUPAC name is 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol.

Molecular Properties

Compound Name6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol
PubChem CID14594838
Molecular FormulaC24H25NOS
Molecular Weight375.54 g/mol
Exact Mass375.17
IUPAC Name6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol
SMILESCN(C)Cc1ccc(C(O)C2c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C24H25NOS/c1-25(2)15-17-11-13-18(14-12-17)24(26)23-20-8-4-3-7-19(20)16-27-22-10-6-5-9-21(22)23/h3-14,23-24,26H,15-16H2,1-2H3
InChIKeyJUSRCRKDUOJNMM-UHFFFAOYSA-N
XLogP5.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol?
The IUPAC name of 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol (CID 14594838) is 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol.
What is the SMILES notation for 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol?
The canonical SMILES for 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol is CN(C)Cc1ccc(C(O)C2c3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol?
The InChIKey is JUSRCRKDUOJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NOS/c1-25(2)15-17-11-13-18(14-12-17)24(26)23-20-8-4-3-7-19(20)16-27-22-10-6-5-9-21(22)23/h3-14,23-24,26H,15-16H2,1-2H3.
What are the key properties of 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol?
6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol has a molecular weight of 375.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol is sourced from PubChem (CID 14594838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).