N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

C22H21N3O2S — CID 1323509

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3scc(-c4ccccc4)c23)cc1OC
InChIInChI=1S/C22H21N3O2S/c1-26-18-9-8-15(12-19(18)27-2)10-11-23-21-20-17(16-6-4-3-5-7-16)13-28-22(20)25-14-24-21/h3-9,12-14H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyGNGAYBMHGWMAEJ-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.03
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 1323509) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID1323509
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3scc(-c4ccccc4)c23)cc1OC
InChIInChI=1S/C22H21N3O2S/c1-26-18-9-8-15(12-19(18)27-2)10-11-23-21-20-17(16-6-4-3-5-7-16)13-28-22(20)25-14-24-21/h3-9,12-14H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyGNGAYBMHGWMAEJ-UHFFFAOYSA-N
XLogP5.03
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 1323509) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is COc1ccc(CCNc2ncnc3scc(-c4ccccc4)c23)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is GNGAYBMHGWMAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-26-18-9-8-15(12-19(18)27-2)10-11-23-21-20-17(16-6-4-3-5-7-16)13-28-22(20)25-14-24-21/h3-9,12-14H,10-11H2,1-2H3,(H,23,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 391.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 1323509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).