6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol

C27H25NO4S — CID 10790103

IUPAC6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol
SMILESOc1ccc2c(c1)OC(c1ccc(OCCN3CCCC3)cc1)c1c-2sc2cc(O)ccc12
InChIInChI=1S/C27H25NO4S/c29-18-5-9-21-23(15-18)32-26(25-22-10-6-19(30)16-24(22)33-27(21)25)17-3-7-20(8-4-17)31-14-13-28-11-1-2-12-28/h3-10,15-16,26,29-30H,1-2,11-14H2
InChIKeyOJUGMOYQHVGACK-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.94
Rot. Bonds5

About 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol

6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol (PubChem CID 10790103) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol.

Molecular Properties

Compound Name6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol
PubChem CID10790103
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol
SMILESOc1ccc2c(c1)OC(c1ccc(OCCN3CCCC3)cc1)c1c-2sc2cc(O)ccc12
InChIInChI=1S/C27H25NO4S/c29-18-5-9-21-23(15-18)32-26(25-22-10-6-19(30)16-24(22)33-27(21)25)17-3-7-20(8-4-17)31-14-13-28-11-1-2-12-28/h3-10,15-16,26,29-30H,1-2,11-14H2
InChIKeyOJUGMOYQHVGACK-UHFFFAOYSA-N
XLogP5.94
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol?
The IUPAC name of 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol (CID 10790103) is 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol.
What is the SMILES notation for 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol?
The canonical SMILES for 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol is Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCC3)cc1)c1c-2sc2cc(O)ccc12.
What is the InChIKey of 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol?
The InChIKey is OJUGMOYQHVGACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c29-18-5-9-21-23(15-18)32-26(25-22-10-6-19(30)16-24(22)33-27(21)25)17-3-7-20(8-4-17)31-14-13-28-11-1-2-12-28/h3-10,15-16,26,29-30H,1-2,11-14H2.
What are the key properties of 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol?
6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol has a molecular weight of 459.57 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-[1]benzothiolo[3,2-c]chromene-3,9-diol is sourced from PubChem (CID 10790103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).