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

C21H16ClNO3S — CID 135400389

IUPAC3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c(=O)o1
InChIInChI=1S/C21H16ClNO3S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(22)9-7-13)27-18-5-3-2-4-15(18)23-16/h2-10,19,24H,11H2,1H3
InChIKeyMYARBVKHZWNBII-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.67
Rot. Bonds2

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

3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135400389) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135400389
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c(=O)o1
InChIInChI=1S/C21H16ClNO3S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(22)9-7-13)27-18-5-3-2-4-15(18)23-16/h2-10,19,24H,11H2,1H3
InChIKeyMYARBVKHZWNBII-UHFFFAOYSA-N
XLogP5.67
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (CID 135400389) is 3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C2)c(=O)o1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is MYARBVKHZWNBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(22)9-7-13)27-18-5-3-2-4-15(18)23-16/h2-10,19,24H,11H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 397.88 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135400389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).