4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine

C12H7ClN4O3S — CID 103332407

IUPAC4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c2ccsc2n1
InChIInChI=1S/C12H7ClN4O3S/c13-8-5-6(1-2-9(8)17(18)19)20-10-7-3-4-21-11(7)16-12(14)15-10/h1-5H,(H2,14,15,16)
InChIKeyCEWOXENMMRORQN-UHFFFAOYSA-N
MW322.73 g/mol
LogP3.63
Rot. Bonds3

About 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine

4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine (PubChem CID 103332407) has the molecular formula C12H7ClN4O3S and a molecular weight of 322.73 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine
PubChem CID103332407
Molecular FormulaC12H7ClN4O3S
Molecular Weight322.73 g/mol
Exact Mass321.99
IUPAC Name4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine
SMILESNc1nc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c2ccsc2n1
InChIInChI=1S/C12H7ClN4O3S/c13-8-5-6(1-2-9(8)17(18)19)20-10-7-3-4-21-11(7)16-12(14)15-10/h1-5H,(H2,14,15,16)
InChIKeyCEWOXENMMRORQN-UHFFFAOYSA-N
XLogP3.63
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-(3-fluoro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine
CID 103332258
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)oxybenzamide
CID 103331970
5-chloro-2-(3-chloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733624
6-(3-chloro-4-nitrophenoxy)pyrazin-2-amine
CID 80647936
4-(3-chloro-2-fluorophenoxy)thieno[2,3-d]pyrimidin-2-amine
CID 103333492
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
4-(4-propylphenoxy)thieno[2,3-d]pyrimidin-2-amine
CID 103332428
4-bromo-2-(3-chloro-4-nitrophenoxy)-1,3-thiazole
CID 79398869
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
2-(3-chloro-4-nitrophenoxy)-6-methylpyridine-3-carbonitrile
CID 62113771
5-chloro-4-(4-methoxy-3-nitrophenoxy)pyrimidin-2-amine
CID 103202398
6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80880750

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine (CID 103332407) is 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine is Nc1nc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c2ccsc2n1.
What is the InChIKey of 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is CEWOXENMMRORQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O3S/c13-8-5-6(1-2-9(8)17(18)19)20-10-7-3-4-21-11(7)16-12(14)15-10/h1-5H,(H2,14,15,16).
What are the key properties of 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine?
4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 322.73 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 103332407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).