[(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate

C26H32N2O4S — CID 18641329

IUPAC[(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate
SMILESCCC1=C(c2ccccc2)S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C(=O)N1CCN(C)C
InChIInChI=1S/C26H32N2O4S/c1-6-22-24(19-10-8-7-9-11-19)33-25(20-12-14-21(31-5)15-13-20)23(32-18(2)29)26(30)28(22)17-16-27(3)4/h7-15,23,25H,6,16-17H2,1-5H3/t23-,25+/m1/s1
InChIKeyMDQMBTQHFZRJOC-NOZRDPDXSA-N
MW468.62 g/mol
LogP4.58
Rot. Bonds8

About [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate

[(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate (PubChem CID 18641329) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate.

Molecular Properties

Compound Name[(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate
PubChem CID18641329
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name[(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate
SMILESCCC1=C(c2ccccc2)S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C(=O)N1CCN(C)C
InChIInChI=1S/C26H32N2O4S/c1-6-22-24(19-10-8-7-9-11-19)33-25(20-12-14-21(31-5)15-13-20)23(32-18(2)29)26(30)28(22)17-16-27(3)4/h7-15,23,25H,6,16-17H2,1-5H3/t23-,25+/m1/s1
InChIKeyMDQMBTQHFZRJOC-NOZRDPDXSA-N
XLogP4.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10717432
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
[(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
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
[(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
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]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 67474688
[(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-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
CID 18607002
[(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

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate?
The IUPAC name of [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate (CID 18641329) is [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate.
What is the SMILES notation for [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate?
The canonical SMILES for [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate is CCC1=C(c2ccccc2)S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C(=O)N1CCN(C)C.
What is the InChIKey of [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate?
The InChIKey is MDQMBTQHFZRJOC-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-6-22-24(19-10-8-7-9-11-19)33-25(20-12-14-21(31-5)15-13-20)23(32-18(2)29)26(30)28(22)17-16-27(3)4/h7-15,23,25H,6,16-17H2,1-5H3/t23-,25+/m1/s1.
What are the key properties of [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate?
[(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate has a molecular weight of 468.62 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-4-[2-(dimethylamino)ethyl]-3-ethyl-7-(4-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-1,4-thiazepin-6-yl] acetate is sourced from PubChem (CID 18641329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).