diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium

C20H23N4O4S+ — CID 9111830

IUPACdiethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1nc(Oc2ccc(C=O)cc2[N+](=O)[O-])c2c(C)c(C)sc2n1
InChIInChI=1S/C20H22N4O4S/c1-5-23(6-2)10-17-21-19(18-12(3)13(4)29-20(18)22-17)28-16-8-7-14(11-25)9-15(16)24(26)27/h7-9,11H,5-6,10H2,1-4H3/p+1
InChIKeyQWPBWSVFAJYYOF-UHFFFAOYSA-O
MW415.50 g/mol
LogP3.25
Rot. Bonds8

About diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium

diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium (PubChem CID 9111830) has the molecular formula C20H23N4O4S+ and a molecular weight of 415.50 g/mol. Its IUPAC name is diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
PubChem CID9111830
Molecular FormulaC20H23N4O4S+
Molecular Weight415.50 g/mol
Exact Mass415.14
IUPAC Namediethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1nc(Oc2ccc(C=O)cc2[N+](=O)[O-])c2c(C)c(C)sc2n1
InChIInChI=1S/C20H22N4O4S/c1-5-23(6-2)10-17-21-19(18-12(3)13(4)29-20(18)22-17)28-16-8-7-14(11-25)9-15(16)24(26)27/h7-9,11H,5-6,10H2,1-4H3/p+1
InChIKeyQWPBWSVFAJYYOF-UHFFFAOYSA-O
XLogP3.25
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine
CID 9340490
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798
4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde
CID 8840604
4-methoxy-3-nitrobenzaldehyde
CID 700608
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
6-(4-fluoro-2-nitrophenoxy)-5-methylpyridine-3-carbaldehyde
CID 80631158
4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
CID 80974397
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
CID 83140133
ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate
CID 8601981

Frequently Asked Questions

What is the IUPAC name of diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
The IUPAC name of diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium (CID 9111830) is diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium.
What is the SMILES notation for diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
The canonical SMILES for diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium is CC[NH+](CC)Cc1nc(Oc2ccc(C=O)cc2[N+](=O)[O-])c2c(C)c(C)sc2n1.
What is the InChIKey of diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
The InChIKey is QWPBWSVFAJYYOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O4S/c1-5-23(6-2)10-17-21-19(18-12(3)13(4)29-20(18)22-17)28-16-8-7-14(11-25)9-15(16)24(26)27/h7-9,11H,5-6,10H2,1-4H3/p+1.
What are the key properties of diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium has a molecular weight of 415.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium is sourced from PubChem (CID 9111830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).