2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

C23H20ClNO2S — CID 135415123

IUPAC2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCc1ccccc1C1CC(c2cc(CO)cc(Cl)c2O)=Nc2ccccc2S1
InChIInChI=1S/C23H20ClNO2S/c1-14-6-2-3-7-16(14)22-12-20(25-19-8-4-5-9-21(19)28-22)17-10-15(13-26)11-18(24)23(17)27/h2-11,22,26-27H,12-13H2,1H3
InChIKeyAEFFVKNYNAYXMK-UHFFFAOYSA-N
MW409.94 g/mol
LogP6.20
Rot. Bonds3

About 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 135415123) has the molecular formula C23H20ClNO2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID135415123
Molecular FormulaC23H20ClNO2S
Molecular Weight409.94 g/mol
Exact Mass409.09
IUPAC Name2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESCc1ccccc1C1CC(c2cc(CO)cc(Cl)c2O)=Nc2ccccc2S1
InChIInChI=1S/C23H20ClNO2S/c1-14-6-2-3-7-16(14)22-12-20(25-19-8-4-5-9-21(19)28-22)17-10-15(13-26)11-18(24)23(17)27/h2-11,22,26-27H,12-13H2,1H3
InChIKeyAEFFVKNYNAYXMK-UHFFFAOYSA-N
XLogP6.20
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 135415123) is 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is Cc1ccccc1C1CC(c2cc(CO)cc(Cl)c2O)=Nc2ccccc2S1.
What is the InChIKey of 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is AEFFVKNYNAYXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO2S/c1-14-6-2-3-7-16(14)22-12-20(25-19-8-4-5-9-21(19)28-22)17-10-15(13-26)11-18(24)23(17)27/h2-11,22,26-27H,12-13H2,1H3.
What are the key properties of 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 409.94 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(hydroxymethyl)-6-[2-(2-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 135415123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).