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

C32H23NO5S — CID 135451793

IUPAC[5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)oc2cc(O)c(C3=Nc4ccccc4SC(c4ccc5c(c4)OCO5)C3)cc12
InChIInChI=1S/C32H23NO5S/c1-18-21-14-22(25(34)16-27(21)38-32(18)31(35)19-7-3-2-4-8-19)24-15-30(39-29-10-6-5-9-23(29)33-24)20-11-12-26-28(13-20)37-17-36-26/h2-14,16,30,34H,15,17H2,1H3
InChIKeyAUVVOAUHDIDITC-UHFFFAOYSA-N
MW533.61 g/mol
LogP7.76
Rot. Bonds4

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

[5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone (PubChem CID 135451793) has the molecular formula C32H23NO5S and a molecular weight of 533.61 g/mol. Its IUPAC name is [5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
PubChem CID135451793
Molecular FormulaC32H23NO5S
Molecular Weight533.61 g/mol
Exact Mass533.13
IUPAC Name[5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
SMILESCc1c(C(=O)c2ccccc2)oc2cc(O)c(C3=Nc4ccccc4SC(c4ccc5c(c4)OCO5)C3)cc12
InChIInChI=1S/C32H23NO5S/c1-18-21-14-22(25(34)16-27(21)38-32(18)31(35)19-7-3-2-4-8-19)24-15-30(39-29-10-6-5-9-23(29)33-24)20-11-12-26-28(13-20)37-17-36-26/h2-14,16,30,34H,15,17H2,1H3
InChIKeyAUVVOAUHDIDITC-UHFFFAOYSA-N
XLogP7.76
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[6-hydroxy-3-methyl-5-[2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-benzofuran-2-yl]-phenylmethanone
CID 135501136
6-[(2S)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-[(2R)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 135466905
[5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
CID 124819195
[5-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone
CID 135406586
4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 136700365
2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728676
[4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 155511365
4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905686
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905701
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
CID 125155149

Frequently Asked Questions

What is the IUPAC name of [5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone?
The IUPAC name of [5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone (CID 135451793) is [5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for [5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone is Cc1c(C(=O)c2ccccc2)oc2cc(O)c(C3=Nc4ccccc4SC(c4ccc5c(c4)OCO5)C3)cc12.
What is the InChIKey of [5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone?
The InChIKey is AUVVOAUHDIDITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NO5S/c1-18-21-14-22(25(34)16-27(21)38-32(18)31(35)19-7-3-2-4-8-19)24-15-30(39-29-10-6-5-9-23(29)33-24)20-11-12-26-28(13-20)37-17-36-26/h2-14,16,30,34H,15,17H2,1H3.
What are the key properties of [5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone?
[5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone has a molecular weight of 533.61 g/mol, XLogP of 7.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1-benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 135451793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).