(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one

C15H21N4OS2+ — CID 7889429

IUPAC(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2ncnc3sccc23)CC1
InChIInChI=1S/C15H20N4OS2/c1-3-18-5-7-19(8-6-18)15(20)11(2)22-14-12-4-9-21-13(12)16-10-17-14/h4,9-11H,3,5-8H2,1-2H3/p+1/t11-/m0/s1
InChIKeyBROTVMLFBRBHSU-NSHDSACASA-O
MW337.49 g/mol
LogP0.92
Rot. Bonds4

About (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one

(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one (PubChem CID 7889429) has the molecular formula C15H21N4OS2+ and a molecular weight of 337.49 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one
PubChem CID7889429
Molecular FormulaC15H21N4OS2+
Molecular Weight337.49 g/mol
Exact Mass337.12
IUPAC Name(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2ncnc3sccc23)CC1
InChIInChI=1S/C15H20N4OS2/c1-3-18-5-7-19(8-6-18)15(20)11(2)22-14-12-4-9-21-13(12)16-10-17-14/h4,9-11H,3,5-8H2,1-2H3/p+1/t11-/m0/s1
InChIKeyBROTVMLFBRBHSU-NSHDSACASA-O
XLogP0.92
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 7886867
(2R)-N-cyclopropyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889375
(2S)-N-propan-2-yl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 40764470
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324283
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 7145311
2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-amine
CID 82146821
(2R)-1-(3,4-difluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 7889332
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8873982
(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889406
N-[[(2R)-butan-2-yl]carbamoyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 7889493
2-methyl-3-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanoic acid
CID 64914745
1-(azepan-1-yl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 46620621

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one (CID 7889429) is (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one is CC[NH+]1CCN(C(=O)[C@H](C)Sc2ncnc3sccc23)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one?
The InChIKey is BROTVMLFBRBHSU-NSHDSACASA-O. The full InChI is InChI=1S/C15H20N4OS2/c1-3-18-5-7-19(8-6-18)15(20)11(2)22-14-12-4-9-21-13(12)16-10-17-14/h4,9-11H,3,5-8H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one?
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one has a molecular weight of 337.49 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropan-1-one is sourced from PubChem (CID 7889429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).