2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H25N5O4S2 — CID 135665494

IUPAC2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCCN(CC(=O)N1CCN(S(C)(=O)=O)CC1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H25N5O4S2/c1-3-5-20(11-14-18-13-4-10-27-16(13)17(24)19-14)12-15(23)21-6-8-22(9-7-21)28(2,25)26/h4,10H,3,5-9,11-12H2,1-2H3,(H,18,19,24)
InChIKeyUDXBUJVPOOEFSP-UHFFFAOYSA-N
MW427.55 g/mol
LogP0.30
Rot. Bonds7

About 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135665494) has the molecular formula C17H25N5O4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135665494
Molecular FormulaC17H25N5O4S2
Molecular Weight427.55 g/mol
Exact Mass427.13
IUPAC Name2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCCN(CC(=O)N1CCN(S(C)(=O)=O)CC1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H25N5O4S2/c1-3-5-20(11-14-18-13-4-10-27-16(13)17(24)19-14)12-15(23)21-6-8-22(9-7-21)28(2,25)26/h4,10H,3,5-9,11-12H2,1-2H3,(H,18,19,24)
InChIKeyUDXBUJVPOOEFSP-UHFFFAOYSA-N
XLogP0.30
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylphenyl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]acetamide
CID 135957815
2-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137136908
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide
CID 135938047
N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propyl-3-(4-sulfamoylphenyl)propanamide
CID 135955583
N,2-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 137294354
2-[3-(4-cyclodecylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 146439707
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide
CID 135939382
2-[[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]methyl]-3H-quinazolin-4-one
CID 135569895
1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 137230501
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135665494) is 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCCN(CC(=O)N1CCN(S(C)(=O)=O)CC1)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UDXBUJVPOOEFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S2/c1-3-5-20(11-14-18-13-4-10-27-16(13)17(24)19-14)12-15(23)21-6-8-22(9-7-21)28(2,25)26/h4,10H,3,5-9,11-12H2,1-2H3,(H,18,19,24).
What are the key properties of 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 427.55 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-propylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135665494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).