[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate

C22H21NO7S — CID 55374719

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccccc3S(=O)CC)cc(=O)oc2c1
InChIInChI=1S/C22H21NO7S/c1-3-28-22(26)23-15-9-10-16-14(11-20(24)30-18(16)12-15)13-29-21(25)17-7-5-6-8-19(17)31(27)4-2/h5-12H,3-4,13H2,1-2H3,(H,23,26)
InChIKeyVPFKXXOZMDCTAJ-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.85
Rot. Bonds7

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate (PubChem CID 55374719) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
PubChem CID55374719
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccccc3S(=O)CC)cc(=O)oc2c1
InChIInChI=1S/C22H21NO7S/c1-3-28-22(26)23-15-9-10-16-14(11-20(24)30-18(16)12-15)13-29-21(25)17-7-5-6-8-19(17)31(27)4-2/h5-12H,3-4,13H2,1-2H3,(H,23,26)
InChIKeyVPFKXXOZMDCTAJ-UHFFFAOYSA-N
XLogP3.85
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.85
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-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2423246
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 55311981
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl imidazo[1,2-a]pyridine-2-carboxylate
CID 7226251
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate
CID 42450559
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate (CID 55374719) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate is CCOC(=O)Nc1ccc2c(COC(=O)c3ccccc3S(=O)CC)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate?
The InChIKey is VPFKXXOZMDCTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-3-28-22(26)23-15-9-10-16-14(11-20(24)30-18(16)12-15)13-29-21(25)17-7-5-6-8-19(17)31(27)4-2/h5-12H,3-4,13H2,1-2H3,(H,23,26).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate has a molecular weight of 443.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate is sourced from PubChem (CID 55374719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).