tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate

C26H33ClN2O5S — CID 67916848

IUPACtert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H33ClN2O5S/c1-26(2,3)34-22(30)16-33-23-24(17-7-10-19(32-6)11-8-17)35-21-15-18(27)9-12-20(21)29(25(23)31)14-13-28(4)5/h7-12,15,23-24H,13-14,16H2,1-6H3/t23-,24+/m1/s1
InChIKeySJQUBQHYFAZBHA-RPWUZVMVSA-N
MW521.08 g/mol
LogP4.82
Rot. Bonds8

About tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate

tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate (PubChem CID 67916848) has the molecular formula C26H33ClN2O5S and a molecular weight of 521.08 g/mol. Its IUPAC name is tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate
PubChem CID67916848
Molecular FormulaC26H33ClN2O5S
Molecular Weight521.08 g/mol
Exact Mass520.18
IUPAC Nametert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H33ClN2O5S/c1-26(2,3)34-22(30)16-33-23-24(17-7-10-19(32-6)11-8-17)35-21-15-18(27)9-12-20(21)29(25(23)31)14-13-28(4)5/h7-12,15,23-24H,13-14,16H2,1-6H3/t23-,24+/m1/s1
InChIKeySJQUBQHYFAZBHA-RPWUZVMVSA-N
XLogP4.82
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate with MolForge

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Related Compounds

[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 6328477
(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70453277
[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate
CID 15593436
(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70510120
tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
CID 18602490
[8-chloro-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 15593424
[(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 70453361
[8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 15593431
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 67474688
[(2R,3R)-5-[2-(dimethylamino)ethyl]-8-methoxy-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10812462
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate
CID 18602240
4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate
CID 22844476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate (CID 67916848) is tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate is COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate?
The InChIKey is SJQUBQHYFAZBHA-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H33ClN2O5S/c1-26(2,3)34-22(30)16-33-23-24(17-7-10-19(32-6)11-8-17)35-21-15-18(27)9-12-20(21)29(25(23)31)14-13-28(4)5/h7-12,15,23-24H,13-14,16H2,1-6H3/t23-,24+/m1/s1.
What are the key properties of tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate?
tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate has a molecular weight of 521.08 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]oxy]acetate is sourced from PubChem (CID 67916848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).