ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate

C15H17NO4S — CID 22520973

IUPACethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C15H17NO4S/c1-3-20-15(19)9(2)16-14(18)11-6-4-5-10-12(17)7-8-21-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H,16,18)
InChIKeySBOUZVHEWHFQGP-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate

ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate (PubChem CID 22520973) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
PubChem CID22520973
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Nameethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cccc2c1SCCC2=O
InChIInChI=1S/C15H17NO4S/c1-3-20-15(19)9(2)16-14(18)11-6-4-5-10-12(17)7-8-21-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H,16,18)
InChIKeySBOUZVHEWHFQGP-UHFFFAOYSA-N
XLogP2.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate (CID 22520973) is ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1cccc2c1SCCC2=O.
What is the InChIKey of ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
The InChIKey is SBOUZVHEWHFQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-3-20-15(19)9(2)16-14(18)11-6-4-5-10-12(17)7-8-21-13(10)11/h4-6,9H,3,7-8H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate?
ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate has a molecular weight of 307.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-2,3-dihydrothiochromene-8-carbonyl)amino]propanoate is sourced from PubChem (CID 22520973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).