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

C22H19NO5S — CID 135688491

IUPAC4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)ccc1O
InChIInChI=1S/C22H19NO5S/c1-12-9-17(25)21(22(26)28-12)15-11-20(13-7-8-16(24)18(10-13)27-2)29-19-6-4-3-5-14(19)23-15/h3-10,20,24-25H,11H2,1-2H3/t20-/m1/s1
InChIKeyLEFSSOXXUTTWQA-HXUWFJFHSA-N
MW409.46 g/mol
LogP4.73
Rot. Bonds3

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

4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 135688491) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
PubChem CID135688491
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)ccc1O
InChIInChI=1S/C22H19NO5S/c1-12-9-17(25)21(22(26)28-12)15-11-20(13-7-8-16(24)18(10-13)27-2)29-19-6-4-3-5-14(19)23-15/h3-10,20,24-25H,11H2,1-2H3/t20-/m1/s1
InChIKeyLEFSSOXXUTTWQA-HXUWFJFHSA-N
XLogP4.73
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (CID 135688491) is 4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)ccc1O.
What is the InChIKey of 4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The InChIKey is LEFSSOXXUTTWQA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-12-9-17(25)21(22(26)28-12)15-11-20(13-7-8-16(24)18(10-13)27-2)29-19-6-4-3-5-14(19)23-15/h3-10,20,24-25H,11H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one has a molecular weight of 409.46 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135688491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).