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

C17H20N4OS2 — CID 8602484

IUPAC2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCN(C)CC1
InChIInChI=1S/C17H20N4OS2/c1-11(21-7-5-20(2)6-8-21)15-18-16(22)14-12(10-24-17(14)19-15)13-4-3-9-23-13/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,22)/t11-/m0/s1
InChIKeyDCSJNTVJNFOEGO-NSHDSACASA-N
MW360.51 g/mol
LogP3.02
Rot. Bonds3

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

2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8602484) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8602484
Molecular FormulaC17H20N4OS2
Molecular Weight360.51 g/mol
Exact Mass360.11
IUPAC Name2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCN(C)CC1
InChIInChI=1S/C17H20N4OS2/c1-11(21-7-5-20(2)6-8-21)15-18-16(22)14-12(10-24-17(14)19-15)13-4-3-9-23-13/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,22)/t11-/m0/s1
InChIKeyDCSJNTVJNFOEGO-NSHDSACASA-N
XLogP3.02
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 17409854
2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118730
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7766065
2-[(1S)-1-(2,4-difluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784756
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] cyclopentanecarboxylate
CID 7932821
2-[(1S)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8585499
2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11923667
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932754
[(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
2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629941

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 8602484) is 2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H](c1nc2scc(-c3cccs3)c2c(=O)[nH]1)N1CCN(C)CC1.
What is the InChIKey of 2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DCSJNTVJNFOEGO-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N4OS2/c1-11(21-7-5-20(2)6-8-21)15-18-16(22)14-12(10-24-17(14)19-15)13-4-3-9-23-13/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,22)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 360.51 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8602484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).