2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid

C13H14N2O4S2 — CID 139325238

IUPAC2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC(=S)OCc1cnc2ccccc2c1
InChIInChI=1S/C13H14N2O4S2/c16-21(17,18)6-5-14-13(20)19-9-10-7-11-3-1-2-4-12(11)15-8-10/h1-4,7-8H,5-6,9H2,(H,14,20)(H,16,17,18)
InChIKeyDTXDBYRTFBIXNY-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.51
Rot. Bonds5

About 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid

2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid (PubChem CID 139325238) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid
PubChem CID139325238
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC(=S)OCc1cnc2ccccc2c1
InChIInChI=1S/C13H14N2O4S2/c16-21(17,18)6-5-14-13(20)19-9-10-7-11-3-1-2-4-12(11)15-8-10/h1-4,7-8H,5-6,9H2,(H,14,20)(H,16,17,18)
InChIKeyDTXDBYRTFBIXNY-UHFFFAOYSA-N
XLogP1.51
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid 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

quinolin-3-ylmethyl acetate
CID 101032812
quinolin-3-ylmethyl 4-(4-hydroxyphenyl)benzoate
CID 10832034
4-(quinolin-3-ylmethoxy)aniline
CID 19733697
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
3-[(6-deuterio-2-pyridinyl)oxymethyl]quinoline
CID 175710410
hydroxylamine;3-[[(3R)-3-methoxybutyl]sulfonylmethyl]quinoline
CID 142246156
2-ethyl-N-(quinolin-3-ylmethyl)butanamide
CID 110733756
2-quinolin-3-ylethanol
CID 53403774
N-(quinolin-3-ylmethyl)ethanamine
CID 16640553
3-[(4-fluorophenoxy)methyl]quinoline
CID 174564086
3-hydroxy-N-(quinolin-3-ylmethyl)benzamide
CID 110472397
3-(7-propan-2-ylsulfonylheptyl)quinoline
CID 158614787

Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid?
The IUPAC name of 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid (CID 139325238) is 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid?
The canonical SMILES for 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid is O=S(=O)(O)CCNC(=S)OCc1cnc2ccccc2c1.
What is the InChIKey of 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid?
The InChIKey is DTXDBYRTFBIXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c16-21(17,18)6-5-14-13(20)19-9-10-7-11-3-1-2-4-12(11)15-8-10/h1-4,7-8H,5-6,9H2,(H,14,20)(H,16,17,18).
What are the key properties of 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid?
2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid has a molecular weight of 326.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-3-ylmethoxycarbothioylamino)ethanesulfonic acid is sourced from PubChem (CID 139325238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).