4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid

C14H17NO3S — CID 63687427

IUPAC4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid
SMILESCCCN(C=O)C1(C(=O)O)CCSc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-2-8-15(10-16)14(13(17)18)7-9-19-12-6-4-3-5-11(12)14/h3-6,10H,2,7-9H2,1H3,(H,17,18)
InChIKeyPNNFIMZRPOUPRV-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.33
Rot. Bonds5

About 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid

4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid (PubChem CID 63687427) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid
PubChem CID63687427
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid
SMILESCCCN(C=O)C1(C(=O)O)CCSc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-2-8-15(10-16)14(13(17)18)7-9-19-12-6-4-3-5-11(12)14/h3-6,10H,2,7-9H2,1H3,(H,17,18)
InChIKeyPNNFIMZRPOUPRV-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-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

Frequently Asked Questions

What is the IUPAC name of 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid?
The IUPAC name of 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid (CID 63687427) is 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid.
What is the SMILES notation for 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid?
The canonical SMILES for 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid is CCCN(C=O)C1(C(=O)O)CCSc2ccccc21.
What is the InChIKey of 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid?
The InChIKey is PNNFIMZRPOUPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-8-15(10-16)14(13(17)18)7-9-19-12-6-4-3-5-11(12)14/h3-6,10H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid?
4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(propyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid is sourced from PubChem (CID 63687427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).