2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C20H19N3O2S2 — CID 4884624

IUPAC2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1NC(C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H19N3O2S2/c1-11-6-7-15(25-3)14(9-11)21-12(2)18-22-19(24)17-13(10-27-20(17)23-18)16-5-4-8-26-16/h4-10,12,21H,1-3H3,(H,22,23,24)
InChIKeyJMMVQGGJURDRJH-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.20
Rot. Bonds5

About 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4884624) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4884624
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1NC(C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H19N3O2S2/c1-11-6-7-15(25-3)14(9-11)21-12(2)18-22-19(24)17-13(10-27-20(17)23-18)16-5-4-8-26-16/h4-10,12,21H,1-3H3,(H,22,23,24)
InChIKeyJMMVQGGJURDRJH-UHFFFAOYSA-N
XLogP5.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate
CID 7956630
2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8585499
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-hydroxy-4-methylbenzoate
CID 7163860
2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602484
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methylbenzoate
CID 7956711
2-(2-methylpropylsulfanyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7587993
2-[(1S)-1-(2,4-difluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784756
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7226490
2-[1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55320352
2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] butanoate
CID 7766157
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932753

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 4884624) is 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(C)cc1NC(C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JMMVQGGJURDRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-11-6-7-15(25-3)14(9-11)21-12(2)18-22-19(24)17-13(10-27-20(17)23-18)16-5-4-8-26-16/h4-10,12,21H,1-3H3,(H,22,23,24).
What are the key properties of 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 397.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-5-methylanilino)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4884624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).