2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H31ClN4O3S — CID 32524384

IUPAC2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(C[C@H](O)CO[C@@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H31ClN4O3S/c1-15-17(3)33-24-22(15)23(31)26-21(27-24)13-29-10-8-28(9-11-29)12-20(30)14-32-16(2)18-4-6-19(25)7-5-18/h4-7,16,20,30H,8-14H2,1-3H3,(H,26,27,31)/t16-,20-/m0/s1
InChIKeyHPUSREDQHCVTOK-JXFKEZNVSA-N
MW491.06 g/mol
LogP3.51
Rot. Bonds8

About 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 32524384) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID32524384
Molecular FormulaC24H31ClN4O3S
Molecular Weight491.06 g/mol
Exact Mass490.18
IUPAC Name2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(C[C@H](O)CO[C@@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H31ClN4O3S/c1-15-17(3)33-24-22(15)23(31)26-21(27-24)13-29-10-8-28(9-11-29)12-20(30)14-32-16(2)18-4-6-19(25)7-5-18/h4-7,16,20,30H,8-14H2,1-3H3,(H,26,27,31)/t16-,20-/m0/s1
InChIKeyHPUSREDQHCVTOK-JXFKEZNVSA-N
XLogP3.51
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24542066
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]acetamide
CID 30144505
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9116225
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propan-2-ol
CID 166183844
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propanamide
CID 30634357
5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154879749
2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43156208
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023267
2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 133407722
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 32524384) is 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCN(C[C@H](O)CO[C@@H](C)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HPUSREDQHCVTOK-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c1-15-17(3)33-24-22(15)23(31)26-21(27-24)13-29-10-8-28(9-11-29)12-20(30)14-32-16(2)18-4-6-19(25)7-5-18/h4-7,16,20,30H,8-14H2,1-3H3,(H,26,27,31)/t16-,20-/m0/s1.
What are the key properties of 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 491.06 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 32524384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).