(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one

C23H30N2O3S — CID 90335473

IUPAC(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-16(2)28-21-22(17-10-12-18(27-5)13-11-17)29-20-9-7-6-8-19(20)25(23(21)26)15-14-24(3)4/h6-13,16,21-22H,14-15H2,1-5H3/t21-,22+/m1/s1
InChIKeyKNDLRATYJNOVPS-YADHBBJMSA-N
MW414.57 g/mol
LogP4.23
Rot. Bonds7

About (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 90335473) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID90335473
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)C)cc1
InChIInChI=1S/C23H30N2O3S/c1-16(2)28-21-22(17-10-12-18(27-5)13-11-17)29-20-9-7-6-8-19(20)25(23(21)26)15-14-24(3)4/h6-13,16,21-22H,14-15H2,1-5H3/t21-,22+/m1/s1
InChIKeyKNDLRATYJNOVPS-YADHBBJMSA-N
XLogP4.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139738755
[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
[(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
[5-[2-[bis(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 154812415
[(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
(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70453277
[(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
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;hydrochloride
CID 18606604

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one (CID 90335473) is (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)C)cc1.
What is the InChIKey of (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is KNDLRATYJNOVPS-YADHBBJMSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16(2)28-21-22(17-10-12-18(27-5)13-11-17)29-20-9-7-6-8-19(20)25(23(21)26)15-14-24(3)4/h6-13,16,21-22H,14-15H2,1-5H3/t21-,22+/m1/s1.
What are the key properties of (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 414.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 90335473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).