[8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C30H32ClN3O4S — CID 19375551

IUPAC[8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc(C2Sc3cc(Cl)ccc3N(CCN3CCN(c4ccccc4)CC3)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C30H32ClN3O4S/c1-21(35)38-28-29(22-8-11-25(37-2)12-9-22)39-27-20-23(31)10-13-26(27)34(30(28)36)19-16-32-14-17-33(18-15-32)24-6-4-3-5-7-24/h3-13,20,28-29H,14-19H2,1-2H3
InChIKeyVDYVYBSTIRUJOU-UHFFFAOYSA-N
MW566.12 g/mol
LogP5.28
Rot. Bonds7

About [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 19375551) has the molecular formula C30H32ClN3O4S and a molecular weight of 566.12 g/mol. Its IUPAC name is [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID19375551
Molecular FormulaC30H32ClN3O4S
Molecular Weight566.12 g/mol
Exact Mass565.18
IUPAC Name[8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc(C2Sc3cc(Cl)ccc3N(CCN3CCN(c4ccccc4)CC3)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C30H32ClN3O4S/c1-21(35)38-28-29(22-8-11-25(37-2)12-9-22)39-27-20-23(31)10-13-26(27)34(30(28)36)19-16-32-14-17-33(18-15-32)24-6-4-3-5-7-24/h3-13,20,28-29H,14-19H2,1-2H3
InChIKeyVDYVYBSTIRUJOU-UHFFFAOYSA-N
XLogP5.28
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 19375551) is [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc(C2Sc3cc(Cl)ccc3N(CCN3CCN(c4ccccc4)CC3)C(=O)C2OC(C)=O)cc1.
What is the InChIKey of [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is VDYVYBSTIRUJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4S/c1-21(35)38-28-29(22-8-11-25(37-2)12-9-22)39-27-20-23(31)10-13-26(27)34(30(28)36)19-16-32-14-17-33(18-15-32)24-6-4-3-5-7-24/h3-13,20,28-29H,14-19H2,1-2H3.
What are the key properties of [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 566.12 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-2-(4-methoxyphenyl)-4-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 19375551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).