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

C19H11FN4S2 — CID 44564861

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2ccsc12
InChIInChI=1S/C19H11FN4S2/c20-12-9-11(19-24-14-3-1-2-4-16(14)26-19)5-6-13(12)23-18-17-15(7-8-25-17)21-10-22-18/h1-10H,(H,21,22,23)
InChIKeyRSIMWZIJZCXPJV-UHFFFAOYSA-N
MW378.46 g/mol
LogP5.85
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 44564861) has the molecular formula C19H11FN4S2 and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID44564861
Molecular FormulaC19H11FN4S2
Molecular Weight378.46 g/mol
Exact Mass378.04
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2ccsc12
InChIInChI=1S/C19H11FN4S2/c20-12-9-11(19-24-14-3-1-2-4-16(14)26-19)5-6-13(12)23-18-17-15(7-8-25-17)21-10-22-18/h1-10H,(H,21,22,23)
InChIKeyRSIMWZIJZCXPJV-UHFFFAOYSA-N
XLogP5.85
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.85
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)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine (CID 44564861) is N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine is Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2ccsc12.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is RSIMWZIJZCXPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN4S2/c20-12-9-11(19-24-14-3-1-2-4-16(14)26-19)5-6-13(12)23-18-17-15(7-8-25-17)21-10-22-18/h1-10H,(H,21,22,23).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 378.46 g/mol, XLogP of 5.85, 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)-2-fluorophenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 44564861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).