[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate

C21H23ClN2O4S — CID 18602240

IUPAC[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate
SMILESCOc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)Cl)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-23(2)12-13-24-16-6-4-5-7-17(16)29-19(18(20(24)25)28-21(22)26)14-8-10-15(27-3)11-9-14/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m0/s1
InChIKeyDMTRWUPVEGBFHS-RBUKOAKNSA-N
MW434.95 g/mol
LogP4.18
Rot. Bonds6

About [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate

[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate (PubChem CID 18602240) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate.

Molecular Properties

Compound Name[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate
PubChem CID18602240
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate
SMILESCOc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)Cl)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-23(2)12-13-24-16-6-4-5-7-17(16)29-19(18(20(24)25)28-21(22)26)14-8-10-15(27-3)11-9-14/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m0/s1
InChIKeyDMTRWUPVEGBFHS-RBUKOAKNSA-N
XLogP4.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

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
[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate
CID 10413288
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(trideuteriomethyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
CID 45039052
[5-[2-[bis(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 154812415
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 90335473
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;bis(2-hydroxybutanedioic acid)
CID 23620718
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
CID 13421502
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
CID 70380956
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139738755
[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 6328477
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10717432
[(2S,3S)-5-[8-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]octyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;1,8-dibromooctane;[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate
CID 159903703

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate?
The IUPAC name of [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate (CID 18602240) is [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate.
What is the SMILES notation for [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate?
The canonical SMILES for [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate is COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)Cl)cc1.
What is the InChIKey of [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate?
The InChIKey is DMTRWUPVEGBFHS-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-23(2)12-13-24-16-6-4-5-7-17(16)29-19(18(20(24)25)28-21(22)26)14-8-10-15(27-3)11-9-14/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate?
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate has a molecular weight of 434.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate is sourced from PubChem (CID 18602240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).