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

C14H15NO3S — CID 63688747

IUPAC4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid
SMILESO=CN(C1CC1)C1(C(=O)O)CCSc2ccccc21
InChIInChI=1S/C14H15NO3S/c16-9-15(10-5-6-10)14(13(17)18)7-8-19-12-4-2-1-3-11(12)14/h1-4,9-10H,5-8H2,(H,17,18)
InChIKeyQXVMBNJIDRBJGQ-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.08
Rot. Bonds4

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

4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid (PubChem CID 63688747) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid
PubChem CID63688747
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid
SMILESO=CN(C1CC1)C1(C(=O)O)CCSc2ccccc21
InChIInChI=1S/C14H15NO3S/c16-9-15(10-5-6-10)14(13(17)18)7-8-19-12-4-2-1-3-11(12)14/h1-4,9-10H,5-8H2,(H,17,18)
InChIKeyQXVMBNJIDRBJGQ-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid?
The IUPAC name of 4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid (CID 63688747) is 4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid.
What is the SMILES notation for 4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid?
The canonical SMILES for 4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid is O=CN(C1CC1)C1(C(=O)O)CCSc2ccccc21.
What is the InChIKey of 4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid?
The InChIKey is QXVMBNJIDRBJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c16-9-15(10-5-6-10)14(13(17)18)7-8-19-12-4-2-1-3-11(12)14/h1-4,9-10H,5-8H2,(H,17,18).
What are the key properties of 4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid?
4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(formyl)amino]-2,3-dihydrothiochromene-4-carboxylic acid is sourced from PubChem (CID 63688747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).