7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one

C15H14BrN3OS — CID 136961698

IUPAC7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)Nc1nc2c(-c3ccc(Br)cc3)csc2c(=O)[nH]1
InChIInChI=1S/C15H14BrN3OS/c1-8(2)17-15-18-12-11(7-21-13(12)14(20)19-15)9-3-5-10(16)6-4-9/h3-8H,1-2H3,(H2,17,18,19,20)
InChIKeyAZFCNFVFQMGYHL-UHFFFAOYSA-N
MW364.27 g/mol
LogP4.23
Rot. Bonds3

About 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one

7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136961698) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136961698
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)Nc1nc2c(-c3ccc(Br)cc3)csc2c(=O)[nH]1
InChIInChI=1S/C15H14BrN3OS/c1-8(2)17-15-18-12-11(7-21-13(12)14(20)19-15)9-3-5-10(16)6-4-9/h3-8H,1-2H3,(H2,17,18,19,20)
InChIKeyAZFCNFVFQMGYHL-UHFFFAOYSA-N
XLogP4.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136961698) is 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one is CC(C)Nc1nc2c(-c3ccc(Br)cc3)csc2c(=O)[nH]1.
What is the InChIKey of 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AZFCNFVFQMGYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-8(2)17-15-18-12-11(7-21-13(12)14(20)19-15)9-3-5-10(16)6-4-9/h3-8H,1-2H3,(H2,17,18,19,20).
What are the key properties of 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one?
7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 364.27 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136961698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).