2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid

C39H30N2O4S2 — CID 10532530

IUPAC2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid
SMILESO=C(O)CSC(c1ccc(OCc2ccc3ccccc3n2)cc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1
InChIInChI=1S/C39H30N2O4S2/c42-38(43)26-47-39(37-10-5-23-46-37,29-13-19-33(20-14-29)44-24-31-17-11-27-6-1-3-8-35(27)40-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-2-4-9-36(28)41-32/h1-23H,24-26H2,(H,42,43)
InChIKeyQBMMUAYFUWLJEV-UHFFFAOYSA-N
MW654.81 g/mol
LogP9.11
Rot. Bonds12

About 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid

2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid (PubChem CID 10532530) has the molecular formula C39H30N2O4S2 and a molecular weight of 654.81 g/mol. Its IUPAC name is 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid
PubChem CID10532530
Molecular FormulaC39H30N2O4S2
Molecular Weight654.81 g/mol
Exact Mass654.16
IUPAC Name2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid
SMILESO=C(O)CSC(c1ccc(OCc2ccc3ccccc3n2)cc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1
InChIInChI=1S/C39H30N2O4S2/c42-38(43)26-47-39(37-10-5-23-46-37,29-13-19-33(20-14-29)44-24-31-17-11-27-6-1-3-8-35(27)40-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-2-4-9-36(28)41-32/h1-23H,24-26H2,(H,42,43)
InChIKeyQBMMUAYFUWLJEV-UHFFFAOYSA-N
XLogP9.11
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid?
The IUPAC name of 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid (CID 10532530) is 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid?
The canonical SMILES for 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid is O=C(O)CSC(c1ccc(OCc2ccc3ccccc3n2)cc1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1cccs1.
What is the InChIKey of 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid?
The InChIKey is QBMMUAYFUWLJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O4S2/c42-38(43)26-47-39(37-10-5-23-46-37,29-13-19-33(20-14-29)44-24-31-17-11-27-6-1-3-8-35(27)40-31)30-15-21-34(22-16-30)45-25-32-18-12-28-7-2-4-9-36(28)41-32/h1-23H,24-26H2,(H,42,43).
What are the key properties of 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid?
2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid has a molecular weight of 654.81 g/mol, XLogP of 9.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(quinolin-2-ylmethoxy)phenyl]-thiophen-2-ylmethyl]sulfanylacetic acid is sourced from PubChem (CID 10532530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).