2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine

C20H15ClN2S2 — CID 2824225

IUPAC2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine
SMILESCc1c(-c2ccnc(SCc3ccccc3)n2)sc2ccc(Cl)cc12
InChIInChI=1S/C20H15ClN2S2/c1-13-16-11-15(21)7-8-18(16)25-19(13)17-9-10-22-20(23-17)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyAXSQNTLEACAWES-UHFFFAOYSA-N
MW382.94 g/mol
LogP6.61
Rot. Bonds4

About 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine

2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine (PubChem CID 2824225) has the molecular formula C20H15ClN2S2 and a molecular weight of 382.94 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine
PubChem CID2824225
Molecular FormulaC20H15ClN2S2
Molecular Weight382.94 g/mol
Exact Mass382.04
IUPAC Name2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine
SMILESCc1c(-c2ccnc(SCc3ccccc3)n2)sc2ccc(Cl)cc12
InChIInChI=1S/C20H15ClN2S2/c1-13-16-11-15(21)7-8-18(16)25-19(13)17-9-10-22-20(23-17)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyAXSQNTLEACAWES-UHFFFAOYSA-N
XLogP6.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine?
The IUPAC name of 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine (CID 2824225) is 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine is Cc1c(-c2ccnc(SCc3ccccc3)n2)sc2ccc(Cl)cc12.
What is the InChIKey of 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine?
The InChIKey is AXSQNTLEACAWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2S2/c1-13-16-11-15(21)7-8-18(16)25-19(13)17-9-10-22-20(23-17)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine?
2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine has a molecular weight of 382.94 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyrimidine is sourced from PubChem (CID 2824225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).