(7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

C23H22N2O7S — CID 16570815

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCNC(=O)CCC(=O)c3cccs3)cc(=O)oc2c1
InChIInChI=1S/C23H22N2O7S/c1-14(26)25-16-4-5-17-15(11-23(30)32-19(17)12-16)13-31-22(29)8-9-24-21(28)7-6-18(27)20-3-2-10-33-20/h2-5,10-12H,6-9,13H2,1H3,(H,24,28)(H,25,26)
InChIKeyAPMAWABTLAOSEB-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.03
Rot. Bonds10

About (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

(7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (PubChem CID 16570815) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
PubChem CID16570815
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCNC(=O)CCC(=O)c3cccs3)cc(=O)oc2c1
InChIInChI=1S/C23H22N2O7S/c1-14(26)25-16-4-5-17-15(11-23(30)32-19(17)12-16)13-31-22(29)8-9-24-21(28)7-6-18(27)20-3-2-10-33-20/h2-5,10-12H,6-9,13H2,1H3,(H,24,28)(H,25,26)
InChIKeyAPMAWABTLAOSEB-UHFFFAOYSA-N
XLogP3.03
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate
CID 2483720
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 46789290
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 16506936
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 94732870
[2-(4-benzamidophenyl)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519805
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
[2-(2-carbamoylanilino)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 47012037

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (CID 16570815) is (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is CC(=O)Nc1ccc2c(COC(=O)CCNC(=O)CCC(=O)c3cccs3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
The InChIKey is APMAWABTLAOSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-14(26)25-16-4-5-17-15(11-23(30)32-19(17)12-16)13-31-22(29)8-9-24-21(28)7-6-18(27)20-3-2-10-33-20/h2-5,10-12H,6-9,13H2,1H3,(H,24,28)(H,25,26).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?
(7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate has a molecular weight of 470.50 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is sourced from PubChem (CID 16570815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).