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

C21H18ClN3S — CID 91964737

IUPAC2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(Nc3ccc(Cl)cc3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H18ClN3S/c1-2-17-13-18-20(23-16-10-8-15(22)9-11-16)24-19(25-21(18)26-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,23,24,25)
InChIKeyAAHSEIOHKAPMJE-UHFFFAOYSA-N
MW379.92 g/mol
LogP6.24
Rot. Bonds5

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

2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 91964737) has the molecular formula C21H18ClN3S and a molecular weight of 379.92 g/mol. Its IUPAC name is 2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID91964737
Molecular FormulaC21H18ClN3S
Molecular Weight379.92 g/mol
Exact Mass379.09
IUPAC Name2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(Nc3ccc(Cl)cc3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H18ClN3S/c1-2-17-13-18-20(23-16-10-8-15(22)9-11-16)24-19(25-21(18)26-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,23,24,25)
InChIKeyAAHSEIOHKAPMJE-UHFFFAOYSA-N
XLogP6.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine (CID 91964737) is 2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(Nc3ccc(Cl)cc3)nc(Cc3ccccc3)nc2s1.
What is the InChIKey of 2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is AAHSEIOHKAPMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3S/c1-2-17-13-18-20(23-16-10-8-15(22)9-11-16)24-19(25-21(18)26-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,23,24,25).
What are the key properties of 2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 379.92 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91964737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).