8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol

C31H31NO3S — CID 59804100

IUPAC8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol
SMILESCSc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2ccc2cc(O)ccc12
InChIInChI=1S/C31H31NO3S/c1-36-25-11-14-27-28-12-7-22-19-23(33)8-13-26(22)30(28)31(35-29(27)20-25)21-5-9-24(10-6-21)34-18-17-32-15-3-2-4-16-32/h5-14,19-20,31,33H,2-4,15-18H2,1H3
InChIKeyCEODNFRHADKSCN-UHFFFAOYSA-N
MW497.66 g/mol
LogP7.28
Rot. Bonds6

About 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol

8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol (PubChem CID 59804100) has the molecular formula C31H31NO3S and a molecular weight of 497.66 g/mol. Its IUPAC name is 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol.

Molecular Properties

Compound Name8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol
PubChem CID59804100
Molecular FormulaC31H31NO3S
Molecular Weight497.66 g/mol
Exact Mass497.20
IUPAC Name8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol
SMILESCSc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2ccc2cc(O)ccc12
InChIInChI=1S/C31H31NO3S/c1-36-25-11-14-27-28-12-7-22-19-23(33)8-13-26(22)30(28)31(35-29(27)20-25)21-5-9-24(10-6-21)34-18-17-32-15-3-2-4-16-32/h5-14,19-20,31,33H,2-4,15-18H2,1H3
InChIKeyCEODNFRHADKSCN-UHFFFAOYSA-N
XLogP7.28
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(dimethylaminosulfanyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol
CID 143084999
8,10-difluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol;hydrochloride
CID 67004744
tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-8-yl]oxy]-dimethylsilane
CID 19595113
10-[4-(2-piperidin-1-ylethoxy)phenyl]-9-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15,18-octaen-15-ol
CID 58961538
4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)-2H-chromen-7-ol
CID 58676726
(2R)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3-(2-trimethylsilylethoxymethyl)-2H-chromen-7-ol
CID 58676723
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10141600
6-(2-fluorophenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol;hydrochloride
CID 67005014
2-[4-(2-piperidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 150942360
(19R)-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15-heptaen-15-ol
CID 44596575
6-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 10296965
1-[2-[4-[6-methoxy-2-(2-methyl-4-methylsulfanylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
CID 68515082

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol?
The IUPAC name of 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol (CID 59804100) is 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol.
What is the SMILES notation for 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol?
The canonical SMILES for 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol is CSc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2ccc2cc(O)ccc12.
What is the InChIKey of 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol?
The InChIKey is CEODNFRHADKSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3S/c1-36-25-11-14-27-28-12-7-22-19-23(33)8-13-26(22)30(28)31(35-29(27)20-25)21-5-9-24(10-6-21)34-18-17-32-15-3-2-4-16-32/h5-14,19-20,31,33H,2-4,15-18H2,1H3.
What are the key properties of 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol?
8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol has a molecular weight of 497.66 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol is sourced from PubChem (CID 59804100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).