ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate

C21H16FNO4S — CID 40810414

IUPACethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H16FNO4S/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(27-19(17)23)13-5-3-4-6-14(13)28-21(16)25/h3-10,15H,2,23H2,1H3/t15-/m0/s1
InChIKeyCOCSZOHROHYKFU-HNNXBMFYSA-N
MW397.43 g/mol
LogP3.66
Rot. Bonds3

About ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate

ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate (PubChem CID 40810414) has the molecular formula C21H16FNO4S and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
PubChem CID40810414
Molecular FormulaC21H16FNO4S
Molecular Weight397.43 g/mol
Exact Mass397.08
IUPAC Nameethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H16FNO4S/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(27-19(17)23)13-5-3-4-6-14(13)28-21(16)25/h3-10,15H,2,23H2,1H3/t15-/m0/s1
InChIKeyCOCSZOHROHYKFU-HNNXBMFYSA-N
XLogP3.66
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810415
ethyl (4R)-2-amino-4-(4-chlorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 7311021
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
ethyl 2-amino-4-(4-ethylphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 17340859
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 1426600
ethyl (4R)-2-amino-4-(3,4-dihydroxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 26183237
ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate
CID 1025841
ethyl 2-amino-4-(3-methylphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 4899383
ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate
CID 5129065
ethyl 2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 3800977
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 1427519
ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1002261

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate (CID 40810414) is ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate?
The InChIKey is COCSZOHROHYKFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16FNO4S/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(27-19(17)23)13-5-3-4-6-14(13)28-21(16)25/h3-10,15H,2,23H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate?
ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate is sourced from PubChem (CID 40810414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).