N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine

C19H12N4S2 — CID 44564820

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1
InChIInChI=1S/C19H12N4S2/c1-2-4-16-14(3-1)23-19(25-16)12-5-7-13(8-6-12)22-18-17-15(9-10-24-17)20-11-21-18/h1-11H,(H,20,21,22)
InChIKeyZCGDFAQAYLXLJV-UHFFFAOYSA-N
MW360.47 g/mol
LogP5.71
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 44564820) has the molecular formula C19H12N4S2 and a molecular weight of 360.47 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID44564820
Molecular FormulaC19H12N4S2
Molecular Weight360.47 g/mol
Exact Mass360.05
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1
InChIInChI=1S/C19H12N4S2/c1-2-4-16-14(3-1)23-19(25-16)12-5-7-13(8-6-12)22-18-17-15(9-10-24-17)20-11-21-18/h1-11H,(H,20,21,22)
InChIKeyZCGDFAQAYLXLJV-UHFFFAOYSA-N
XLogP5.71
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine (CID 44564820) is N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine is c1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is ZCGDFAQAYLXLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4S2/c1-2-4-16-14(3-1)23-19(25-16)12-5-7-13(8-6-12)22-18-17-15(9-10-24-17)20-11-21-18/h1-11H,(H,20,21,22).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 360.47 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 44564820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).