5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one

C27H30N2O4S — CID 76753630

IUPAC5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3c(OCc4ccccc4)cccc3N(CCN(C)C)C(=O)C2O)cc1
InChIInChI=1S/C27H30N2O4S/c1-28(2)16-17-29-22-10-7-11-23(33-18-19-8-5-4-6-9-19)26(22)34-25(24(30)27(29)31)20-12-14-21(32-3)15-13-20/h4-15,24-25,30H,16-18H2,1-3H3
InChIKeyOLXTYSLZNQWDBG-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.38
Rot. Bonds8

About 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one

5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 76753630) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID76753630
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3c(OCc4ccccc4)cccc3N(CCN(C)C)C(=O)C2O)cc1
InChIInChI=1S/C27H30N2O4S/c1-28(2)16-17-29-22-10-7-11-23(33-18-19-8-5-4-6-9-19)26(22)34-25(24(30)27(29)31)20-12-14-21(32-3)15-13-20/h4-15,24-25,30H,16-18H2,1-3H3
InChIKeyOLXTYSLZNQWDBG-UHFFFAOYSA-N
XLogP4.38
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

[(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate
CID 89102010
(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
(2R,3R)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687451
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687452
methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate
CID 46179577
methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate
CID 158338278
acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67938667
(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 10504268
(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;[1-(2-phosphonooxynaphthalen-1-yl)naphthalen-2-yl] dihydrogen phosphate
CID 88658591
(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70510120
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139738755
(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 10007940

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one (CID 76753630) is 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc(C2Sc3c(OCc4ccccc4)cccc3N(CCN(C)C)C(=O)C2O)cc1.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is OLXTYSLZNQWDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-28(2)16-17-29-22-10-7-11-23(33-18-19-8-5-4-6-9-19)26(22)34-25(24(30)27(29)31)20-12-14-21(32-3)15-13-20/h4-15,24-25,30H,16-18H2,1-3H3.
What are the key properties of 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 478.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 76753630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).