S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate

C38H34N2O3S — CID 19069071

IUPACS-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate
SMILESCCSC(=O)CC(C)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C38H34N2O3S/c1-3-44-37(41)24-38(2,29-14-20-33(21-15-29)42-25-31-18-12-27-8-4-6-10-35(27)39-31)30-16-22-34(23-17-30)43-26-32-19-13-28-9-5-7-11-36(28)40-32/h4-23H,3,24-26H2,1-2H3
InChIKeyJISBUUVDPMTJQI-UHFFFAOYSA-N
MW598.77 g/mol
LogP8.92
Rot. Bonds11

About S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate

S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate (PubChem CID 19069071) has the molecular formula C38H34N2O3S and a molecular weight of 598.77 g/mol. Its IUPAC name is S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate.

Molecular Properties

Compound NameS-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate
PubChem CID19069071
Molecular FormulaC38H34N2O3S
Molecular Weight598.77 g/mol
Exact Mass598.23
IUPAC NameS-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate
SMILESCCSC(=O)CC(C)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C38H34N2O3S/c1-3-44-37(41)24-38(2,29-14-20-33(21-15-29)42-25-31-18-12-27-8-4-6-10-35(27)39-31)30-16-22-34(23-17-30)43-26-32-19-13-28-9-5-7-11-36(28)40-32/h4-23H,3,24-26H2,1-2H3
InChIKeyJISBUUVDPMTJQI-UHFFFAOYSA-N
XLogP8.92
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate with MolForge

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

Launch Full Analysis

Related Compounds

4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-1-ol
CID 10769106
sodium;4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]pentanoate;hydrate
CID 23664501
methyl 4-(4-naphthalen-2-yloxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]pentanoate
CID 10793105
CID 162335511
CID 162335511
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
methyl 4-hydroxy-4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]but-2-ynoate
CID 10579134
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
CID 173263599
CID 173263599
sodium;hydride;4-[4-[(2-methylbenzimidazol-2-yl)methoxy]phenyl]-4-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 173297513
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
N-pentyl-4-(quinolin-2-ylmethoxy)aniline
CID 19801895

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate?
The IUPAC name of S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate (CID 19069071) is S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate.
What is the SMILES notation for S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate?
The canonical SMILES for S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate is CCSC(=O)CC(C)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate?
The InChIKey is JISBUUVDPMTJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O3S/c1-3-44-37(41)24-38(2,29-14-20-33(21-15-29)42-25-31-18-12-27-8-4-6-10-35(27)39-31)30-16-22-34(23-17-30)43-26-32-19-13-28-9-5-7-11-36(28)40-32/h4-23H,3,24-26H2,1-2H3.
What are the key properties of S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate?
S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate has a molecular weight of 598.77 g/mol, XLogP of 8.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate is sourced from PubChem (CID 19069071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).