5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine

C22H14N2S2 — CID 118735943

IUPAC5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine
SMILESc1ccc(-c2ccc(-c3ncncc3-c3cc4ccccc4s3)s2)cc1
InChIInChI=1S/C22H14N2S2/c1-2-6-15(7-3-1)19-10-11-20(25-19)22-17(13-23-14-24-22)21-12-16-8-4-5-9-18(16)26-21/h1-14H
InChIKeyHULILHPPCZHIJL-UHFFFAOYSA-N
MW370.50 g/mol
LogP6.75
Rot. Bonds3

About 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine

5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine (PubChem CID 118735943) has the molecular formula C22H14N2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine
PubChem CID118735943
Molecular FormulaC22H14N2S2
Molecular Weight370.50 g/mol
Exact Mass370.06
IUPAC Name5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine
SMILESc1ccc(-c2ccc(-c3ncncc3-c3cc4ccccc4s3)s2)cc1
InChIInChI=1S/C22H14N2S2/c1-2-6-15(7-3-1)19-10-11-20(25-19)22-17(13-23-14-24-22)21-12-16-8-4-5-9-18(16)26-21/h1-14H
InChIKeyHULILHPPCZHIJL-UHFFFAOYSA-N
XLogP6.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine?
The IUPAC name of 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine (CID 118735943) is 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine is c1ccc(-c2ccc(-c3ncncc3-c3cc4ccccc4s3)s2)cc1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine?
The InChIKey is HULILHPPCZHIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2S2/c1-2-6-15(7-3-1)19-10-11-20(25-19)22-17(13-23-14-24-22)21-12-16-8-4-5-9-18(16)26-21/h1-14H.
What are the key properties of 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine?
5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine has a molecular weight of 370.50 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-4-(5-phenylthiophen-2-yl)pyrimidine is sourced from PubChem (CID 118735943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).