(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate

C23H19NO6S — CID 2553210

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCSCc1c(C(=O)OCc2cc(=O)oc3cc(NC(C)=O)ccc23)oc2ccccc12
InChIInChI=1S/C23H19NO6S/c1-13(25)24-15-7-8-16-14(9-21(26)29-20(16)10-15)11-28-23(27)22-18(12-31-2)17-5-3-4-6-19(17)30-22/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyGUQHVVDGJCTIOI-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.72
Rot. Bonds6

About (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate

(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 2553210) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID2553210
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCSCc1c(C(=O)OCc2cc(=O)oc3cc(NC(C)=O)ccc23)oc2ccccc12
InChIInChI=1S/C23H19NO6S/c1-13(25)24-15-7-8-16-14(9-21(26)29-20(16)10-15)11-28-23(27)22-18(12-31-2)17-5-3-4-6-19(17)30-22/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyGUQHVVDGJCTIOI-UHFFFAOYSA-N
XLogP4.72
TPSA98.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551106
(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
(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325652
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960824
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 94741270

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 2553210) is (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate is CSCc1c(C(=O)OCc2cc(=O)oc3cc(NC(C)=O)ccc23)oc2ccccc12.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is GUQHVVDGJCTIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S/c1-13(25)24-15-7-8-16-14(9-21(26)29-20(16)10-15)11-28-23(27)22-18(12-31-2)17-5-3-4-6-19(17)30-22/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2553210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).