4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

C18H19N5O3S — CID 133350757

IUPAC4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCOc1cc(N2CCN(c3ncnc4sccc34)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O3S/c1-2-26-16-11-13(3-4-15(16)23(24)25)21-6-8-22(9-7-21)17-14-5-10-27-18(14)20-12-19-17/h3-5,10-12H,2,6-9H2,1H3
InChIKeyYTOLLZFLGNEISS-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.32
Rot. Bonds5

About 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 133350757) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID133350757
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCOc1cc(N2CCN(c3ncnc4sccc34)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O3S/c1-2-26-16-11-13(3-4-15(16)23(24)25)21-6-8-22(9-7-21)17-14-5-10-27-18(14)20-12-19-17/h3-5,10-12H,2,6-9H2,1H3
InChIKeyYTOLLZFLGNEISS-UHFFFAOYSA-N
XLogP3.32
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
(5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814637
1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine
CID 133465587
4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 35885094
2-methyl-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one
CID 171995839
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450512
4-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 112814914
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
N-(2-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848777
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 133350757) is 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is CCOc1cc(N2CCN(c3ncnc4sccc34)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is YTOLLZFLGNEISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-2-26-16-11-13(3-4-15(16)23(24)25)21-6-8-22(9-7-21)17-14-5-10-27-18(14)20-12-19-17/h3-5,10-12H,2,6-9H2,1H3.
What are the key properties of 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 385.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethoxy-4-nitrophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 133350757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).