2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine

C20H16N2O2S — CID 53301499

IUPAC2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine
SMILESCOc1ncc(-c2c(-c3ccccc3OC)sc3ccccc23)cn1
InChIInChI=1S/C20H16N2O2S/c1-23-16-9-5-3-7-14(16)19-18(13-11-21-20(24-2)22-12-13)15-8-4-6-10-17(15)25-19/h3-12H,1-2H3
InChIKeyZJQICEMUWIGCKT-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.04
Rot. Bonds4

About 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine

2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine (PubChem CID 53301499) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine.

Molecular Properties

Compound Name2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine
PubChem CID53301499
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine
SMILESCOc1ncc(-c2c(-c3ccccc3OC)sc3ccccc23)cn1
InChIInChI=1S/C20H16N2O2S/c1-23-16-9-5-3-7-14(16)19-18(13-11-21-20(24-2)22-12-13)15-8-4-6-10-17(15)25-19/h3-12H,1-2H3
InChIKeyZJQICEMUWIGCKT-UHFFFAOYSA-N
XLogP5.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine?
The IUPAC name of 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine (CID 53301499) is 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine.
What is the SMILES notation for 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine?
The canonical SMILES for 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine is COc1ncc(-c2c(-c3ccccc3OC)sc3ccccc23)cn1.
What is the InChIKey of 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine?
The InChIKey is ZJQICEMUWIGCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-23-16-9-5-3-7-14(16)19-18(13-11-21-20(24-2)22-12-13)15-8-4-6-10-17(15)25-19/h3-12H,1-2H3.
What are the key properties of 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine?
2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine has a molecular weight of 348.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]pyrimidine is sourced from PubChem (CID 53301499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).