2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine

C22H20ClN3S — CID 91964774

IUPAC2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(Nc3cccc(Cl)c3C)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C22H20ClN3S/c1-3-16-13-17-21(24-19-11-7-10-18(23)14(19)2)25-20(26-22(17)27-16)12-15-8-5-4-6-9-15/h4-11,13H,3,12H2,1-2H3,(H,24,25,26)
InChIKeySOAWZSILFPXCKX-UHFFFAOYSA-N
MW393.94 g/mol
LogP6.55
Rot. Bonds5

About 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine

2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 91964774) has the molecular formula C22H20ClN3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID91964774
Molecular FormulaC22H20ClN3S
Molecular Weight393.94 g/mol
Exact Mass393.11
IUPAC Name2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(Nc3cccc(Cl)c3C)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C22H20ClN3S/c1-3-16-13-17-21(24-19-11-7-10-18(23)14(19)2)25-20(26-22(17)27-16)12-15-8-5-4-6-9-15/h4-11,13H,3,12H2,1-2H3,(H,24,25,26)
InChIKeySOAWZSILFPXCKX-UHFFFAOYSA-N
XLogP6.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine (CID 91964774) is 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(Nc3cccc(Cl)c3C)nc(Cc3ccccc3)nc2s1.
What is the InChIKey of 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SOAWZSILFPXCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3S/c1-3-16-13-17-21(24-19-11-7-10-18(23)14(19)2)25-20(26-22(17)27-16)12-15-8-5-4-6-9-15/h4-11,13H,3,12H2,1-2H3,(H,24,25,26).
What are the key properties of 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 393.94 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91964774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).