7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H10ClN3S — CID 70812860

IUPAC7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c1sc1cc(-c3cccc(Cl)c3)ccc12
InChIInChI=1S/C16H10ClN3S/c17-11-3-1-2-9(6-11)10-4-5-12-13(7-10)21-15-14(12)19-8-20-16(15)18/h1-8H,(H2,18,19,20)
InChIKeyPNCBSFRSASPYKQ-UHFFFAOYSA-N
MW311.80 g/mol
LogP4.75
Rot. Bonds1

About 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 70812860) has the molecular formula C16H10ClN3S and a molecular weight of 311.80 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID70812860
Molecular FormulaC16H10ClN3S
Molecular Weight311.80 g/mol
Exact Mass311.03
IUPAC Name7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c1sc1cc(-c3cccc(Cl)c3)ccc12
InChIInChI=1S/C16H10ClN3S/c17-11-3-1-2-9(6-11)10-4-5-12-13(7-10)21-15-14(12)19-8-20-16(15)18/h1-8H,(H2,18,19,20)
InChIKeyPNCBSFRSASPYKQ-UHFFFAOYSA-N
XLogP4.75
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 70812860) is 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Nc1ncnc2c1sc1cc(-c3cccc(Cl)c3)ccc12.
What is the InChIKey of 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is PNCBSFRSASPYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S/c17-11-3-1-2-9(6-11)10-4-5-12-13(7-10)21-15-14(12)19-8-20-16(15)18/h1-8H,(H2,18,19,20).
What are the key properties of 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 311.80 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 70812860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).