4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

C23H18F3NO4S — CID 135904240

IUPAC4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1
InChIInChI=1S/C23H18F3NO4S/c1-12-9-18(28)21(22(29)31-12)17-11-20(13-3-6-15(30-2)7-4-13)32-19-8-5-14(23(24,25)26)10-16(19)27-17/h3-10,20,28H,11H2,1-2H3/t20-/m1/s1
InChIKeyHKFTXDIIGVZBSW-HXUWFJFHSA-N
MW461.46 g/mol
LogP6.04
Rot. Bonds3

About 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 135904240) has the molecular formula C23H18F3NO4S and a molecular weight of 461.46 g/mol. Its IUPAC name is 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
PubChem CID135904240
Molecular FormulaC23H18F3NO4S
Molecular Weight461.46 g/mol
Exact Mass461.09
IUPAC Name4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1
InChIInChI=1S/C23H18F3NO4S/c1-12-9-18(28)21(22(29)31-12)17-11-20(13-3-6-15(30-2)7-4-13)32-19-8-5-14(23(24,25)26)10-16(19)27-17/h3-10,20,28H,11H2,1-2H3/t20-/m1/s1
InChIKeyHKFTXDIIGVZBSW-HXUWFJFHSA-N
XLogP6.04
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (CID 135904240) is 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1.
What is the InChIKey of 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The InChIKey is HKFTXDIIGVZBSW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18F3NO4S/c1-12-9-18(28)21(22(29)31-12)17-11-20(13-3-6-15(30-2)7-4-13)32-19-8-5-14(23(24,25)26)10-16(19)27-17/h3-10,20,28H,11H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one has a molecular weight of 461.46 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2R)-2-(4-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135904240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).