5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C24H22ClN3O2S — CID 17421901

IUPAC5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-30-17-10-6-15(7-11-17)12-28(16-8-9-16)13-21-26-23(29)22-19(14-31-24(22)27-21)18-4-2-3-5-20(18)25/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,26,27,29)
InChIKeyCTHBYMCZBVOAJD-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.48
Rot. Bonds7

About 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 17421901) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID17421901
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)C2CC2)cc1
InChIInChI=1S/C24H22ClN3O2S/c1-30-17-10-6-15(7-11-17)12-28(16-8-9-16)13-21-26-23(29)22-19(14-31-24(22)27-21)18-4-2-3-5-20(18)25/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,26,27,29)
InChIKeyCTHBYMCZBVOAJD-UHFFFAOYSA-N
XLogP5.48
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
2-[[cyclopropyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195696
5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42976450
5-(2-chlorophenyl)-2-[(4-hydroxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 51112324
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839643
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 33358561
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839645
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
5-(2-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018742
5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 56569926

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 17421901) is 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(CN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)C2CC2)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CTHBYMCZBVOAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-30-17-10-6-15(7-11-17)12-28(16-8-9-16)13-21-26-23(29)22-19(14-31-24(22)27-21)18-4-2-3-5-20(18)25/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,26,27,29).
What are the key properties of 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 451.98 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17421901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).