2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid

C39H30N2O4S — CID 54498931

IUPAC2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid
SMILESCC(C(=O)S)c1occ(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C39H30N2O4S/c1-25(39(42)46)38-37(29-14-20-33(21-15-29)44-23-31-17-11-28-7-3-5-9-36(28)41-31)34(24-45-38)26-12-18-32(19-13-26)43-22-30-16-10-27-6-2-4-8-35(27)40-30/h2-21,24-25H,22-23H2,1H3,(H,42,46)
InChIKeyYBBNNXDPWSUJEH-UHFFFAOYSA-N
MW622.75 g/mol
LogP9.43
Rot. Bonds10

About 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid

2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid (PubChem CID 54498931) has the molecular formula C39H30N2O4S and a molecular weight of 622.75 g/mol. Its IUPAC name is 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid.

Molecular Properties

Compound Name2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid
PubChem CID54498931
Molecular FormulaC39H30N2O4S
Molecular Weight622.75 g/mol
Exact Mass622.19
IUPAC Name2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid
SMILESCC(C(=O)S)c1occ(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C39H30N2O4S/c1-25(39(42)46)38-37(29-14-20-33(21-15-29)44-23-31-17-11-28-7-3-5-9-36(28)41-31)34(24-45-38)26-12-18-32(19-13-26)43-22-30-16-10-27-6-2-4-8-35(27)40-30/h2-21,24-25H,22-23H2,1H3,(H,42,46)
InChIKeyYBBNNXDPWSUJEH-UHFFFAOYSA-N
XLogP9.43
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid?
The IUPAC name of 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid (CID 54498931) is 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid.
What is the SMILES notation for 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid?
The canonical SMILES for 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid is CC(C(=O)S)c1occ(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid?
The InChIKey is YBBNNXDPWSUJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O4S/c1-25(39(42)46)38-37(29-14-20-33(21-15-29)44-23-31-17-11-28-7-3-5-9-36(28)41-31)34(24-45-38)26-12-18-32(19-13-26)43-22-30-16-10-27-6-2-4-8-35(27)40-30/h2-21,24-25H,22-23H2,1H3,(H,42,46).
What are the key properties of 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid?
2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid has a molecular weight of 622.75 g/mol, XLogP of 9.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid is sourced from PubChem (CID 54498931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).