ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate

C17H18N2O7S — CID 57360822

IUPACethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NNC(=O)c1cc(O)cc2oc(=O)c(C(C)=O)cc12
InChIInChI=1S/C17H18N2O7S/c1-3-25-17(24)13(7-27)18-19-15(22)12-4-9(21)5-14-11(12)6-10(8(2)20)16(23)26-14/h4-6,13,18,21,27H,3,7H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyWROFEEPUQKYBMZ-ZDUSSCGKSA-N
MW394.41 g/mol
LogP0.80
Rot. Bonds7

About ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate

ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate (PubChem CID 57360822) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate
PubChem CID57360822
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Nameethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NNC(=O)c1cc(O)cc2oc(=O)c(C(C)=O)cc12
InChIInChI=1S/C17H18N2O7S/c1-3-25-17(24)13(7-27)18-19-15(22)12-4-9(21)5-14-11(12)6-10(8(2)20)16(23)26-14/h4-6,13,18,21,27H,3,7H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyWROFEEPUQKYBMZ-ZDUSSCGKSA-N
XLogP0.80
TPSA134.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate 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 ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate (CID 57360822) is ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NNC(=O)c1cc(O)cc2oc(=O)c(C(C)=O)cc12.
What is the InChIKey of ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate?
The InChIKey is WROFEEPUQKYBMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-3-25-17(24)13(7-27)18-19-15(22)12-4-9(21)5-14-11(12)6-10(8(2)20)16(23)26-14/h4-6,13,18,21,27H,3,7H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate?
ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate has a molecular weight of 394.41 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-sulfanylpropanoate is sourced from PubChem (CID 57360822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).