[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone

C20H15N3OS — CID 24877598

IUPAC[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C20H15N3OS/c1-12-15-11-14(18(24)13-5-3-2-4-6-13)7-8-17(15)25-19(12)16-9-10-22-20(21)23-16/h2-11H,1H3,(H2,21,22,23)
InChIKeyJICVUMQJLPUDME-UHFFFAOYSA-N
MW345.43 g/mol
LogP4.48
Rot. Bonds3

About [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone

[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone (PubChem CID 24877598) has the molecular formula C20H15N3OS and a molecular weight of 345.43 g/mol. Its IUPAC name is [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone
PubChem CID24877598
Molecular FormulaC20H15N3OS
Molecular Weight345.43 g/mol
Exact Mass345.09
IUPAC Name[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C20H15N3OS/c1-12-15-11-14(18(24)13-5-3-2-4-6-13)7-8-17(15)25-19(12)16-9-10-22-20(21)23-16/h2-11H,1H3,(H2,21,22,23)
InChIKeyJICVUMQJLPUDME-UHFFFAOYSA-N
XLogP4.48
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone?
The IUPAC name of [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone (CID 24877598) is [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone.
What is the SMILES notation for [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone?
The canonical SMILES for [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone is Cc1c(-c2ccnc(N)n2)sc2ccc(C(=O)c3ccccc3)cc12.
What is the InChIKey of [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone?
The InChIKey is JICVUMQJLPUDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS/c1-12-15-11-14(18(24)13-5-3-2-4-6-13)7-8-17(15)25-19(12)16-9-10-22-20(21)23-16/h2-11H,1H3,(H2,21,22,23).
What are the key properties of [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone?
[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone has a molecular weight of 345.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone is sourced from PubChem (CID 24877598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).