[3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C44H39NO4S — CID 102487917

IUPAC[3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1cc2sc3cc(OCc4ccccc4)ccc3c2c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C44H39NO4S/c46-44(33-14-16-34(17-15-33)47-25-24-45-22-8-3-9-23-45)40-28-42-43(37-20-18-35(26-39(37)40)48-29-31-10-4-1-5-11-31)38-21-19-36(27-41(38)50-42)49-30-32-12-6-2-7-13-32/h1-2,4-7,10-21,26-28H,3,8-9,22-25,29-30H2
InChIKeyJRMJCBYSUYJNSU-UHFFFAOYSA-N
MW677.87 g/mol
LogP10.46
Rot. Bonds12

About [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

[3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 102487917) has the molecular formula C44H39NO4S and a molecular weight of 677.87 g/mol. Its IUPAC name is [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID102487917
Molecular FormulaC44H39NO4S
Molecular Weight677.87 g/mol
Exact Mass677.26
IUPAC Name[3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1cc2sc3cc(OCc4ccccc4)ccc3c2c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C44H39NO4S/c46-44(33-14-16-34(17-15-33)47-25-24-45-22-8-3-9-23-45)40-28-42-43(37-20-18-35(26-39(37)40)48-29-31-10-4-1-5-11-31)38-21-19-36(27-41(38)50-42)49-30-32-12-6-2-7-13-32/h1-2,4-7,10-21,26-28H,3,8-9,22-25,29-30H2
InChIKeyJRMJCBYSUYJNSU-UHFFFAOYSA-N
XLogP10.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 102487917) is [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCCCC2)cc1)c1cc2sc3cc(OCc4ccccc4)ccc3c2c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is JRMJCBYSUYJNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39NO4S/c46-44(33-14-16-34(17-15-33)47-25-24-45-22-8-3-9-23-45)40-28-42-43(37-20-18-35(26-39(37)40)48-29-31-10-4-1-5-11-31)38-21-19-36(27-41(38)50-42)49-30-32-12-6-2-7-13-32/h1-2,4-7,10-21,26-28H,3,8-9,22-25,29-30H2.
What are the key properties of [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 677.87 g/mol, XLogP of 10.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,9-bis(phenylmethoxy)naphtho[2,1-b][1]benzothiol-5-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 102487917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).