3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline

C12H8ClN3OS — CID 43364090

IUPAC3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline
SMILESNc1ccc(Oc2ncnc3ccsc23)c(Cl)c1
InChIInChI=1S/C12H8ClN3OS/c13-8-5-7(14)1-2-10(8)17-12-11-9(3-4-18-11)15-6-16-12/h1-6H,14H2
InChIKeyVPCPEWGECWFALI-UHFFFAOYSA-N
MW277.74 g/mol
LogP3.72
Rot. Bonds2

About 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline

3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline (PubChem CID 43364090) has the molecular formula C12H8ClN3OS and a molecular weight of 277.74 g/mol. Its IUPAC name is 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline.

Molecular Properties

Compound Name3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline
PubChem CID43364090
Molecular FormulaC12H8ClN3OS
Molecular Weight277.74 g/mol
Exact Mass277.01
IUPAC Name3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline
SMILESNc1ccc(Oc2ncnc3ccsc23)c(Cl)c1
InChIInChI=1S/C12H8ClN3OS/c13-8-5-7(14)1-2-10(8)17-12-11-9(3-4-18-11)15-6-16-12/h1-6H,14H2
InChIKeyVPCPEWGECWFALI-UHFFFAOYSA-N
XLogP3.72
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline?
The IUPAC name of 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline (CID 43364090) is 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline.
What is the SMILES notation for 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline?
The canonical SMILES for 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline is Nc1ccc(Oc2ncnc3ccsc23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline?
The InChIKey is VPCPEWGECWFALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS/c13-8-5-7(14)1-2-10(8)17-12-11-9(3-4-18-11)15-6-16-12/h1-6H,14H2.
What are the key properties of 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline?
3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline has a molecular weight of 277.74 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-thieno[3,2-d]pyrimidin-4-yloxyaniline is sourced from PubChem (CID 43364090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).