4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine

C17H12ClN3S — CID 15141660

IUPAC4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine
SMILESCn1cccc1-c1cc(-c2cc3ccccc3s2)nc(Cl)n1
InChIInChI=1S/C17H12ClN3S/c1-21-8-4-6-14(21)12-10-13(20-17(18)19-12)16-9-11-5-2-3-7-15(11)22-16/h2-10H,1H3
InChIKeyIWZUIOIZDMMHPQ-UHFFFAOYSA-N
MW325.82 g/mol
LogP5.02
Rot. Bonds2

About 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine

4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine (PubChem CID 15141660) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine
PubChem CID15141660
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC Name4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine
SMILESCn1cccc1-c1cc(-c2cc3ccccc3s2)nc(Cl)n1
InChIInChI=1S/C17H12ClN3S/c1-21-8-4-6-14(21)12-10-13(20-17(18)19-12)16-9-11-5-2-3-7-15(11)22-16/h2-10H,1H3
InChIKeyIWZUIOIZDMMHPQ-UHFFFAOYSA-N
XLogP5.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.82
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine (CID 15141660) is 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine is Cn1cccc1-c1cc(-c2cc3ccccc3s2)nc(Cl)n1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine?
The InChIKey is IWZUIOIZDMMHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S/c1-21-8-4-6-14(21)12-10-13(20-17(18)19-12)16-9-11-5-2-3-7-15(11)22-16/h2-10H,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine?
4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine has a molecular weight of 325.82 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-chloro-6-(1-methylpyrrol-2-yl)pyrimidine is sourced from PubChem (CID 15141660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).