[6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone

C32H25NO3S — CID 135501136

IUPAC[6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone
SMILESCc1ccc(C2CC(c3cc4c(C)c(C(=O)c5ccccc5)oc4cc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C32H25NO3S/c1-19-12-14-21(15-13-19)30-17-26(33-25-10-6-7-11-29(25)37-30)24-16-23-20(2)32(36-28(23)18-27(24)34)31(35)22-8-4-3-5-9-22/h3-16,18,30,34H,17H2,1-2H3
InChIKeyPROBMOJBIHBCPN-UHFFFAOYSA-N
MW503.62 g/mol
LogP8.34
Rot. Bonds4

About [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone

[6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone (PubChem CID 135501136) has the molecular formula C32H25NO3S and a molecular weight of 503.62 g/mol. Its IUPAC name is [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone
PubChem CID135501136
Molecular FormulaC32H25NO3S
Molecular Weight503.62 g/mol
Exact Mass503.16
IUPAC Name[6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone
SMILESCc1ccc(C2CC(c3cc4c(C)c(C(=O)c5ccccc5)oc4cc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C32H25NO3S/c1-19-12-14-21(15-13-19)30-17-26(33-25-10-6-7-11-29(25)37-30)24-16-23-20(2)32(36-28(23)18-27(24)34)31(35)22-8-4-3-5-9-22/h3-16,18,30,34H,17H2,1-2H3
InChIKeyPROBMOJBIHBCPN-UHFFFAOYSA-N
XLogP8.34
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone?
The IUPAC name of [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone (CID 135501136) is [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone is Cc1ccc(C2CC(c3cc4c(C)c(C(=O)c5ccccc5)oc4cc3O)=Nc3ccccc3S2)cc1.
What is the InChIKey of [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone?
The InChIKey is PROBMOJBIHBCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO3S/c1-19-12-14-21(15-13-19)30-17-26(33-25-10-6-7-11-29(25)37-30)24-16-23-20(2)32(36-28(23)18-27(24)34)31(35)22-8-4-3-5-9-22/h3-16,18,30,34H,17H2,1-2H3.
What are the key properties of [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone?
[6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone has a molecular weight of 503.62 g/mol, XLogP of 8.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 135501136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).