[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C22H25FN2O4S — CID 67474688

IUPAC[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3cc([18F])ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C22H25FN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3/t20-,21+/m1/s1/i23-1
InChIKeyKEBVWAWRPKKKAC-WQJYDHHJSA-N
MW431.52 g/mol
LogP3.51
Rot. Bonds6

About [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 67474688) has the molecular formula C22H25FN2O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID67474688
Molecular FormulaC22H25FN2O4S
Molecular Weight431.52 g/mol
Exact Mass431.15
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3cc([18F])ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C22H25FN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3/t20-,21+/m1/s1/i23-1
InChIKeyKEBVWAWRPKKKAC-WQJYDHHJSA-N
XLogP3.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-fluorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 70876311
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 57081785
[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethyl carbonate
CID 14553070
[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 6328477
[(2R,3R)-5-[2-(dimethylamino)ethyl]-8-methoxy-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10812462
[5-[2-(dimethylamino)ethyl]-8-fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] N-butylcarbamate
CID 14892268
[(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-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10767858
[(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
[8-chloro-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 15593424
[8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 15593431

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [(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) is [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@@H]2Sc3cc([18F])ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is KEBVWAWRPKKKAC-WQJYDHHJSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3/t20-,21+/m1/s1/i23-1.
What are the key properties of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 431.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-(18F)fluoro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 67474688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).