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

C28H30N2O4S — CID 10413288

IUPAC[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate
SMILESCOc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C28H30N2O4S/c1-19-9-5-6-10-22(19)28(32)34-25-26(20-13-15-21(33-4)16-14-20)35-24-12-8-7-11-23(24)30(27(25)31)18-17-29(2)3/h5-16,25-26H,17-18H2,1-4H3
InChIKeyQQOGXUYWLYFCOB-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.97
Rot. Bonds7

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

[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate (PubChem CID 10413288) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate
PubChem CID10413288
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate
SMILESCOc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C28H30N2O4S/c1-19-9-5-6-10-22(19)28(32)34-25-26(20-13-15-21(33-4)16-14-20)35-24-12-8-7-11-23(24)30(27(25)31)18-17-29(2)3/h5-16,25-26H,17-18H2,1-4H3
InChIKeyQQOGXUYWLYFCOB-UHFFFAOYSA-N
XLogP4.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
[(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)-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)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139738755
[(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
[(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-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] thiophene-2-carboxylate
CID 70491254
[(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 [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate?
The IUPAC name of [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate (CID 10413288) is [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate.
What is the SMILES notation for [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate?
The canonical SMILES for [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate is COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(=O)c2ccccc2C)cc1.
What is the InChIKey of [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate?
The InChIKey is QQOGXUYWLYFCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19-9-5-6-10-22(19)28(32)34-25-26(20-13-15-21(33-4)16-14-20)35-24-12-8-7-11-23(24)30(27(25)31)18-17-29(2)3/h5-16,25-26H,17-18H2,1-4H3.
What are the key properties of [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate?
[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate has a molecular weight of 490.63 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate is sourced from PubChem (CID 10413288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).