(3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid

C15H19NO5S — CID 125147917

IUPAC(3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid
SMILESCCOc1cc(C(=O)N[C@]2(C(=O)O)CCSC2)ccc1OC
InChIInChI=1S/C15H19NO5S/c1-3-21-12-8-10(4-5-11(12)20-2)13(17)16-15(14(18)19)6-7-22-9-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,19)/t15-/m1/s1
InChIKeyGQEHXUHISDKLEW-OAHLLOKOSA-N
MW325.39 g/mol
LogP1.78
Rot. Bonds6

About (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid

(3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid (PubChem CID 125147917) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid
PubChem CID125147917
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid
SMILESCCOc1cc(C(=O)N[C@]2(C(=O)O)CCSC2)ccc1OC
InChIInChI=1S/C15H19NO5S/c1-3-21-12-8-10(4-5-11(12)20-2)13(17)16-15(14(18)19)6-7-22-9-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,19)/t15-/m1/s1
InChIKeyGQEHXUHISDKLEW-OAHLLOKOSA-N
XLogP1.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic 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

(3S)-3-[(3-methoxythiophene-2-carbonyl)amino]thiolane-3-carboxylic acid
CID 124596091
(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148894
(3R)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148893
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
1-[(3-methoxy-4-methylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158397
3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 62675508
1-[(3-fluoro-4-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351057
(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 125136907
4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
CID 120531140
3,4,5-triethoxy-N'-(3-ethoxy-4-methoxybenzoyl)benzohydrazide
CID 24537475
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
N-cyclohexyl-3-ethoxy-4-methoxybenzamide
CID 2992515

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid (CID 125147917) is (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid is CCOc1cc(C(=O)N[C@]2(C(=O)O)CCSC2)ccc1OC.
What is the InChIKey of (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid?
The InChIKey is GQEHXUHISDKLEW-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-3-21-12-8-10(4-5-11(12)20-2)13(17)16-15(14(18)19)6-7-22-9-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,19)/t15-/m1/s1.
What are the key properties of (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid?
(3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 125147917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).