ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C19H22N2O6S — CID 2859138

IUPACethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C19H22N2O6S/c1-5-26-18(23)16-15(13-6-10(21(24)25)9(2)28-13)14-11(22)7-19(3,4)8-12(14)27-17(16)20/h6,15H,5,7-8,20H2,1-4H3
InChIKeyYXZWWFZYQQDDNQ-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.46
Rot. Bonds4

About ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 2859138) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID2859138
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc([N+](=O)[O-])c(C)s1
InChIInChI=1S/C19H22N2O6S/c1-5-26-18(23)16-15(13-6-10(21(24)25)9(2)28-13)14-11(22)7-19(3,4)8-12(14)27-17(16)20/h6,15H,5,7-8,20H2,1-4H3
InChIKeyYXZWWFZYQQDDNQ-UHFFFAOYSA-N
XLogP3.46
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 2859138) is ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc([N+](=O)[O-])c(C)s1.
What is the InChIKey of ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is YXZWWFZYQQDDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-5-26-18(23)16-15(13-6-10(21(24)25)9(2)28-13)14-11(22)7-19(3,4)8-12(14)27-17(16)20/h6,15H,5,7-8,20H2,1-4H3.
What are the key properties of ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7,7-dimethyl-4-(5-methyl-4-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 2859138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).