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

C29H31FN2O4S — CID 57081785

IUPAC[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3cc(Cc4ccc(F)cc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C29H31FN2O4S/c1-19(33)36-27-28(22-8-12-24(35-4)13-9-22)37-26-18-21(17-20-5-10-23(30)11-6-20)7-14-25(26)32(29(27)34)16-15-31(2)3/h5-14,18,27-28H,15-17H2,1-4H3/t27-,28+/m1/s1
InChIKeyQKLDODAOCYNWMJ-IZLXSDGUSA-N
MW522.64 g/mol
LogP5.10
Rot. Bonds8

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

[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 57081785) has the molecular formula C29H31FN2O4S and a molecular weight of 522.64 g/mol. Its IUPAC name is [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID57081785
Molecular FormulaC29H31FN2O4S
Molecular Weight522.64 g/mol
Exact Mass522.20
IUPAC Name[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc([C@@H]2Sc3cc(Cc4ccc(F)cc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C29H31FN2O4S/c1-19(33)36-27-28(22-8-12-24(35-4)13-9-22)37-26-18-21(17-20-5-10-23(30)11-6-20)7-14-25(26)32(29(27)34)16-15-31(2)3/h5-14,18,27-28H,15-17H2,1-4H3/t27-,28+/m1/s1
InChIKeyQKLDODAOCYNWMJ-IZLXSDGUSA-N
XLogP5.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 57081785) is [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc([C@@H]2Sc3cc(Cc4ccc(F)cc4)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is QKLDODAOCYNWMJ-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H31FN2O4S/c1-19(33)36-27-28(22-8-12-24(35-4)13-9-22)37-26-18-21(17-20-5-10-23(30)11-6-20)7-14-25(26)32(29(27)34)16-15-31(2)3/h5-14,18,27-28H,15-17H2,1-4H3/t27-,28+/m1/s1.
What are the key properties of [(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 522.64 g/mol, XLogP of 5.10, 8 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-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 57081785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).