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

C38H28N2O6S2 — CID 135466905

IUPAC6-[(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
SMILESOc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)cc1C1=Nc2ccccc2S[C@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C38H28N2O6S2/c41-29-18-30(42)24(28-17-38(48-36-8-4-2-6-26(36)40-28)22-10-12-32-34(14-22)46-20-44-32)15-23(29)27-16-37(47-35-7-3-1-5-25(35)39-27)21-9-11-31-33(13-21)45-19-43-31/h1-15,18,37-38,41-42H,16-17,19-20H2/t37-,38+
InChIKeyLJONTUNBQTYFJS-MAZIBIHTSA-N
MW672.78 g/mol
LogP9.27
Rot. Bonds4

About 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

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 (PubChem CID 135466905) has the molecular formula C38H28N2O6S2 and a molecular weight of 672.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID135466905
Molecular FormulaC38H28N2O6S2
Molecular Weight672.78 g/mol
Exact Mass672.14
IUPAC Name6-[(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
SMILESOc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)cc1C1=Nc2ccccc2S[C@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C38H28N2O6S2/c41-29-18-30(42)24(28-17-38(48-36-8-4-2-6-26(36)40-28)22-10-12-32-34(14-22)46-20-44-32)15-23(29)27-16-37(47-35-7-3-1-5-25(35)39-27)21-9-11-31-33(13-21)45-19-43-31/h1-15,18,37-38,41-42H,16-17,19-20H2/t37-,38+
InChIKeyLJONTUNBQTYFJS-MAZIBIHTSA-N
XLogP9.27
TPSA102.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)cc1C1=Nc2ccccc2S[C@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 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?
The InChIKey is LJONTUNBQTYFJS-MAZIBIHTSA-N. The full InChI is InChI=1S/C38H28N2O6S2/c41-29-18-30(42)24(28-17-38(48-36-8-4-2-6-26(36)40-28)22-10-12-32-34(14-22)46-20-44-32)15-23(29)27-16-37(47-35-7-3-1-5-25(35)39-27)21-9-11-31-33(13-21)45-19-43-31/h1-15,18,37-38,41-42H,16-17,19-20H2/t37-,38+.
What are the key properties of 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?
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 has a molecular weight of 672.78 g/mol, XLogP of 9.27, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135466905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).