[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate

C22H19NO5S — CID 7620800

IUPAC[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)-c2ccccc2OC3)c1
InChIInChI=1S/C22H19NO5S/c1-13(21(24)23-15-6-5-7-16(11-15)26-2)28-22(25)19-10-14-12-27-18-9-4-3-8-17(18)20(14)29-19/h3-11,13H,12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyITQAWXVYPBBYBY-CYBMUJFWSA-N
MW409.46 g/mol
LogP4.50
Rot. Bonds5

About [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7620800) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7620800
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)-c2ccccc2OC3)c1
InChIInChI=1S/C22H19NO5S/c1-13(21(24)23-15-6-5-7-16(11-15)26-2)28-22(25)19-10-14-12-27-18-9-4-3-8-17(18)20(14)29-19/h3-11,13H,12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyITQAWXVYPBBYBY-CYBMUJFWSA-N
XLogP4.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943607
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943507
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943601
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253138
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943685
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104059
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512780
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631489
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
N-(5-acetamido-2-methoxyphenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 51154942
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7620800) is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is COc1cccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)-c2ccccc2OC3)c1.
What is the InChIKey of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is ITQAWXVYPBBYBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-13(21(24)23-15-6-5-7-16(11-15)26-2)28-22(25)19-10-14-12-27-18-9-4-3-8-17(18)20(14)29-19/h3-11,13H,12H2,1-2H3,(H,23,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7620800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).