[(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate

C25H26N2O4S — CID 54208628

IUPAC[(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
SMILESCNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2c1ccc1ccccc21
InChIInChI=1S/C25H26N2O4S/c1-16(28)31-22-23(18-8-11-19(30-3)12-9-18)32-24-20-7-5-4-6-17(20)10-13-21(24)27(25(22)29)15-14-26-2/h4-13,22-23,26H,14-15H2,1-3H3/t22-,23+/m1/s1
InChIKeyPUIHIPCBDLEZRD-PKTZIBPZSA-N
MW450.56 g/mol
LogP4.18
Rot. Bonds6

About [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate

[(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate (PubChem CID 54208628) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
PubChem CID54208628
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name[(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
SMILESCNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2c1ccc1ccccc21
InChIInChI=1S/C25H26N2O4S/c1-16(28)31-22-23(18-8-11-19(30-3)12-9-18)32-24-20-7-5-4-6-17(20)10-13-21(24)27(25(22)29)15-14-26-2/h4-13,22-23,26H,14-15H2,1-3H3/t22-,23+/m1/s1
InChIKeyPUIHIPCBDLEZRD-PKTZIBPZSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate (CID 54208628) is [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate is CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2c1ccc1ccccc21.
What is the InChIKey of [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate?
The InChIKey is PUIHIPCBDLEZRD-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-16(28)31-22-23(18-8-11-19(30-3)12-9-18)32-24-20-7-5-4-6-17(20)10-13-21(24)27(25(22)29)15-14-26-2/h4-13,22-23,26H,14-15H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate?
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate has a molecular weight of 450.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate is sourced from PubChem (CID 54208628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).