2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine

C22H28N4S3 — CID 44577412

IUPAC2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1ccc(-c2cc(-c3cccs3)nc(SCCN(C)C)n2)cc1
InChIInChI=1S/C22H28N4S3/c1-25(2)11-14-27-18-9-7-17(8-10-18)19-16-20(21-6-5-13-28-21)24-22(23-19)29-15-12-26(3)4/h5-10,13,16H,11-12,14-15H2,1-4H3
InChIKeyUWYGAQUGMWCDGU-UHFFFAOYSA-N
MW444.70 g/mol
LogP5.18
Rot. Bonds10

About 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine

2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine (PubChem CID 44577412) has the molecular formula C22H28N4S3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine
PubChem CID44577412
Molecular FormulaC22H28N4S3
Molecular Weight444.70 g/mol
Exact Mass444.15
IUPAC Name2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1ccc(-c2cc(-c3cccs3)nc(SCCN(C)C)n2)cc1
InChIInChI=1S/C22H28N4S3/c1-25(2)11-14-27-18-9-7-17(8-10-18)19-16-20(21-6-5-13-28-21)24-22(23-19)29-15-12-26(3)4/h5-10,13,16H,11-12,14-15H2,1-4H3
InChIKeyUWYGAQUGMWCDGU-UHFFFAOYSA-N
XLogP5.18
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine (CID 44577412) is 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine is CN(C)CCSc1ccc(-c2cc(-c3cccs3)nc(SCCN(C)C)n2)cc1.
What is the InChIKey of 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is UWYGAQUGMWCDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S3/c1-25(2)11-14-27-18-9-7-17(8-10-18)19-16-20(21-6-5-13-28-21)24-22(23-19)29-15-12-26(3)4/h5-10,13,16H,11-12,14-15H2,1-4H3.
What are the key properties of 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine?
2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 444.70 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(dimethylamino)ethylsulfanyl]-6-thiophen-2-ylpyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 44577412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).