11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol

C29H29NO3S — CID 10254189

IUPAC11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol
SMILESOc1ccc2c(c1)C(c1ccc(OCCN3CCCCC3)cc1)c1c(sc3cc(O)ccc13)C2
InChIInChI=1S/C29H29NO3S/c31-21-7-4-20-16-27-29(24-11-8-22(32)18-26(24)34-27)28(25(20)17-21)19-5-9-23(10-6-19)33-15-14-30-12-2-1-3-13-30/h4-11,17-18,28,31-32H,1-3,12-16H2
InChIKeyZURAYZPLIXJXFV-UHFFFAOYSA-N
MW471.62 g/mol
LogP6.26
Rot. Bonds5

About 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol

11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol (PubChem CID 10254189) has the molecular formula C29H29NO3S and a molecular weight of 471.62 g/mol. Its IUPAC name is 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol.

Molecular Properties

Compound Name11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol
PubChem CID10254189
Molecular FormulaC29H29NO3S
Molecular Weight471.62 g/mol
Exact Mass471.19
IUPAC Name11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol
SMILESOc1ccc2c(c1)C(c1ccc(OCCN3CCCCC3)cc1)c1c(sc3cc(O)ccc13)C2
InChIInChI=1S/C29H29NO3S/c31-21-7-4-20-16-27-29(24-11-8-22(32)18-26(24)34-27)28(25(20)17-21)19-5-9-23(10-6-19)33-15-14-30-12-2-1-3-13-30/h4-11,17-18,28,31-32H,1-3,12-16H2
InChIKeyZURAYZPLIXJXFV-UHFFFAOYSA-N
XLogP6.26
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol?
The IUPAC name of 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol (CID 10254189) is 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol.
What is the SMILES notation for 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol?
The canonical SMILES for 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol is Oc1ccc2c(c1)C(c1ccc(OCCN3CCCCC3)cc1)c1c(sc3cc(O)ccc13)C2.
What is the InChIKey of 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol?
The InChIKey is ZURAYZPLIXJXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S/c31-21-7-4-20-16-27-29(24-11-8-22(32)18-26(24)34-27)28(25(20)17-21)19-5-9-23(10-6-19)33-15-14-30-12-2-1-3-13-30/h4-11,17-18,28,31-32H,1-3,12-16H2.
What are the key properties of 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol?
11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol has a molecular weight of 471.62 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,11-dihydronaphtho[2,3-b][1]benzothiole-3,9-diol is sourced from PubChem (CID 10254189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).