ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate

C20H17NO5S — CID 1284275

IUPACethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1sccc1C
InChIInChI=1S/C20H17NO5S/c1-3-24-19(22)15-13(17-10(2)8-9-27-17)14-16(26-18(15)21)11-6-4-5-7-12(11)25-20(14)23/h4-9,13H,3,21H2,1-2H3/t13-/m1/s1
InChIKeyGYFZPNLWHNQQFA-CYBMUJFWSA-N
MW383.43 g/mol
LogP3.42
Rot. Bonds3

About ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate

ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (PubChem CID 1284275) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
PubChem CID1284275
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Nameethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1sccc1C
InChIInChI=1S/C20H17NO5S/c1-3-24-19(22)15-13(17-10(2)8-9-27-17)14-16(26-18(15)21)11-6-4-5-7-12(11)25-20(14)23/h4-9,13H,3,21H2,1-2H3/t13-/m1/s1
InChIKeyGYFZPNLWHNQQFA-CYBMUJFWSA-N
XLogP3.42
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate with MolForge

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Related Compounds

ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
ethyl (4R)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 6549640
ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1049916
ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1002261
methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 7279405
ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6541467
ethyl (4R)-2-amino-4-(4-chlorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 7311021
ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810414
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810415
[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate
CID 5128513
3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 101372648
ethyl 2-amino-4-(4-ethylphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 17340859

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (CID 1284275) is ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1sccc1C.
What is the InChIKey of ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
The InChIKey is GYFZPNLWHNQQFA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-3-24-19(22)15-13(17-10(2)8-9-27-17)14-16(26-18(15)21)11-6-4-5-7-12(11)25-20(14)23/h4-9,13H,3,21H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?
ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 1284275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).