1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine

C30H31NO4S — CID 10673044

IUPAC1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
SMILESCOc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2sc2cc(OC)ccc12
InChIInChI=1S/C30H31NO4S/c1-32-22-10-12-24-26(18-22)35-29(28-25-13-11-23(33-2)19-27(25)36-30(24)28)20-6-8-21(9-7-20)34-17-16-31-14-4-3-5-15-31/h6-13,18-19,29H,3-5,14-17H2,1-2H3
InChIKeySUWVWDRFMWRSLT-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.93
Rot. Bonds7

About 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine

1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine (PubChem CID 10673044) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
PubChem CID10673044
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
SMILESCOc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2sc2cc(OC)ccc12
InChIInChI=1S/C30H31NO4S/c1-32-22-10-12-24-26(18-22)35-29(28-25-13-11-23(33-2)19-27(25)36-30(24)28)20-6-8-21(9-7-20)34-17-16-31-14-4-3-5-15-31/h6-13,18-19,29H,3-5,14-17H2,1-2H3
InChIKeySUWVWDRFMWRSLT-UHFFFAOYSA-N
XLogP6.93
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine (CID 10673044) is 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine is COc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2sc2cc(OC)ccc12.
What is the InChIKey of 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine?
The InChIKey is SUWVWDRFMWRSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-32-22-10-12-24-26(18-22)35-29(28-25-13-11-23(33-2)19-27(25)36-30(24)28)20-6-8-21(9-7-20)34-17-16-31-14-4-3-5-15-31/h6-13,18-19,29H,3-5,14-17H2,1-2H3.
What are the key properties of 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine?
1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine has a molecular weight of 501.65 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,9-dimethoxy-6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine is sourced from PubChem (CID 10673044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).