O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate

C43H32N2O3S2 — CID 19069072

IUPACO-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate
SMILESCC(C(=S)Oc1cc2ccccc2s1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C43H32N2O3S2/c1-43(42(49)48-41-26-31-10-4-7-13-40(31)50-41,32-16-22-36(23-17-32)46-27-34-20-14-29-8-2-5-11-38(29)44-34)33-18-24-37(25-19-33)47-28-35-21-15-30-9-3-6-12-39(30)45-35/h2-26H,27-28H2,1H3
InChIKeyBIXHRDITBUKENF-UHFFFAOYSA-N
MW688.87 g/mol
LogP10.87
Rot. Bonds10

About O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate

O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate (PubChem CID 19069072) has the molecular formula C43H32N2O3S2 and a molecular weight of 688.87 g/mol. Its IUPAC name is O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate.

Molecular Properties

Compound NameO-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate
PubChem CID19069072
Molecular FormulaC43H32N2O3S2
Molecular Weight688.87 g/mol
Exact Mass688.19
IUPAC NameO-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate
SMILESCC(C(=S)Oc1cc2ccccc2s1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C43H32N2O3S2/c1-43(42(49)48-41-26-31-10-4-7-13-40(31)50-41,32-16-22-36(23-17-32)46-27-34-20-14-29-8-2-5-11-38(29)44-34)33-18-24-37(25-19-33)47-28-35-21-15-30-9-3-6-12-39(30)45-35/h2-26H,27-28H2,1H3
InChIKeyBIXHRDITBUKENF-UHFFFAOYSA-N
XLogP10.87
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate?
The IUPAC name of O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate (CID 19069072) is O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate.
What is the SMILES notation for O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate?
The canonical SMILES for O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate is CC(C(=S)Oc1cc2ccccc2s1)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate?
The InChIKey is BIXHRDITBUKENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2O3S2/c1-43(42(49)48-41-26-31-10-4-7-13-40(31)50-41,32-16-22-36(23-17-32)46-27-34-20-14-29-8-2-5-11-38(29)44-34)33-18-24-37(25-19-33)47-28-35-21-15-30-9-3-6-12-39(30)45-35/h2-26H,27-28H2,1H3.
What are the key properties of O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate?
O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate has a molecular weight of 688.87 g/mol, XLogP of 10.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-benzothiophen-2-yl) 2,2-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioate is sourced from PubChem (CID 19069072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).