4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one

C21H17NO3S — CID 135400380

IUPAC4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccccc3)C2)c(=O)o1
InChIInChI=1S/C21H17NO3S/c1-13-11-17(23)20(21(24)25-13)16-12-19(14-7-3-2-4-8-14)26-18-10-6-5-9-15(18)22-16/h2-11,19,23H,12H2,1H3
InChIKeyPFBOFCQINQFHFV-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.01
Rot. Bonds2

About 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one

4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one (PubChem CID 135400380) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one
PubChem CID135400380
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccccc3)C2)c(=O)o1
InChIInChI=1S/C21H17NO3S/c1-13-11-17(23)20(21(24)25-13)16-12-19(14-7-3-2-4-8-14)26-18-10-6-5-9-15(18)22-16/h2-11,19,23H,12H2,1H3
InChIKeyPFBOFCQINQFHFV-UHFFFAOYSA-N
XLogP5.01
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one (CID 135400380) is 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one is Cc1cc(O)c(C2=Nc3ccccc3SC(c3ccccc3)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one?
The InChIKey is PFBOFCQINQFHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-13-11-17(23)20(21(24)25-13)16-12-19(14-7-3-2-4-8-14)26-18-10-6-5-9-15(18)22-16/h2-11,19,23H,12H2,1H3.
What are the key properties of 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one?
4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one has a molecular weight of 363.44 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyran-2-one is sourced from PubChem (CID 135400380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).