(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C29H32ClN3O3S — CID 15223432

IUPAC(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C29H32ClN3O3S/c1-36-24-11-8-21(9-12-24)28-27(34)29(35)33(25-13-10-22(30)20-26(25)37-28)15-5-14-31-16-18-32(19-17-31)23-6-3-2-4-7-23/h2-4,6-13,20,27-28,34H,5,14-19H2,1H3/t27-,28+/m1/s1
InChIKeyOPORBUKEENGDNA-IZLXSDGUSA-N
MW538.11 g/mol
LogP5.10
Rot. Bonds7

About (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 15223432) has the molecular formula C29H32ClN3O3S and a molecular weight of 538.11 g/mol. Its IUPAC name is (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID15223432
Molecular FormulaC29H32ClN3O3S
Molecular Weight538.11 g/mol
Exact Mass537.19
IUPAC Name(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C29H32ClN3O3S/c1-36-24-11-8-21(9-12-24)28-27(34)29(35)33(25-13-10-22(30)20-26(25)37-28)15-5-14-31-16-18-32(19-17-31)23-6-3-2-4-7-23/h2-4,6-13,20,27-28,34H,5,14-19H2,1H3/t27-,28+/m1/s1
InChIKeyOPORBUKEENGDNA-IZLXSDGUSA-N
XLogP5.10
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.11
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one 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 (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 15223432) is (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is OPORBUKEENGDNA-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H32ClN3O3S/c1-36-24-11-8-21(9-12-24)28-27(34)29(35)33(25-13-10-22(30)20-26(25)37-28)15-5-14-31-16-18-32(19-17-31)23-6-3-2-4-7-23/h2-4,6-13,20,27-28,34H,5,14-19H2,1H3/t27-,28+/m1/s1.
What are the key properties of (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 538.11 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-5-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 15223432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).