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

C22H19NO4S — CID 54731421

IUPAC4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1ccc(C2C=C(c3c(O)cc(C)oc3=O)Nc3ccccc3S2)cc1
InChIInChI=1S/C22H19NO4S/c1-13-11-18(24)21(22(25)27-13)17-12-20(14-7-9-15(26-2)10-8-14)28-19-6-4-3-5-16(19)23-17/h3-12,20,23-24H,1-2H3
InChIKeyJPGCTBAAVCQWSA-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.96
Rot. Bonds3

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

4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 54731421) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
PubChem CID54731421
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCOc1ccc(C2C=C(c3c(O)cc(C)oc3=O)Nc3ccccc3S2)cc1
InChIInChI=1S/C22H19NO4S/c1-13-11-18(24)21(22(25)27-13)17-12-20(14-7-9-15(26-2)10-8-14)28-19-6-4-3-5-16(19)23-17/h3-12,20,23-24H,1-2H3
InChIKeyJPGCTBAAVCQWSA-UHFFFAOYSA-N
XLogP4.96
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (CID 54731421) is 4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is COc1ccc(C2C=C(c3c(O)cc(C)oc3=O)Nc3ccccc3S2)cc1.
What is the InChIKey of 4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The InChIKey is JPGCTBAAVCQWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-13-11-18(24)21(22(25)27-13)17-12-20(14-7-9-15(26-2)10-8-14)28-19-6-4-3-5-16(19)23-17/h3-12,20,23-24H,1-2H3.
What are the key properties of 4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one has a molecular weight of 393.46 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is sourced from PubChem (CID 54731421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).