6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol

C28H27NO3S — CID 10695170

IUPAC6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol
SMILESOc1ccc2c3c(sc2c1)-c1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H27NO3S/c30-20-10-13-23-25(18-20)33-28-22-6-2-3-7-24(22)32-27(26(23)28)19-8-11-21(12-9-19)31-17-16-29-14-4-1-5-15-29/h2-3,6-13,18,27,30H,1,4-5,14-17H2
InChIKeyCDLTVDHDPPXVPQ-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.62
Rot. Bonds5

About 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol

6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol (PubChem CID 10695170) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol.

Molecular Properties

Compound Name6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol
PubChem CID10695170
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol
SMILESOc1ccc2c3c(sc2c1)-c1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H27NO3S/c30-20-10-13-23-25(18-20)33-28-22-6-2-3-7-24(22)32-27(26(23)28)19-8-11-21(12-9-19)31-17-16-29-14-4-1-5-15-29/h2-3,6-13,18,27,30H,1,4-5,14-17H2
InChIKeyCDLTVDHDPPXVPQ-UHFFFAOYSA-N
XLogP6.62
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol?
The IUPAC name of 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol (CID 10695170) is 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol.
What is the SMILES notation for 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol?
The canonical SMILES for 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol is Oc1ccc2c3c(sc2c1)-c1ccccc1OC3c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol?
The InChIKey is CDLTVDHDPPXVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S/c30-20-10-13-23-25(18-20)33-28-22-6-2-3-7-24(22)32-27(26(23)28)19-8-11-21(12-9-19)31-17-16-29-14-4-1-5-15-29/h2-3,6-13,18,27,30H,1,4-5,14-17H2.
What are the key properties of 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol?
6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol has a molecular weight of 457.60 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-piperidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromen-9-ol is sourced from PubChem (CID 10695170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).