5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C24H26ClN3O5S — CID 46018799

IUPAC5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)CC(O)COCc1ccco1
InChIInChI=1S/C24H26ClN3O5S/c1-31-10-8-28(11-18(29)13-32-14-19-3-2-9-33-19)12-21-26-23(30)22-20(15-34-24(22)27-21)16-4-6-17(25)7-5-16/h2-7,9,15,18,29H,8,10-14H2,1H3,(H,26,27,30)
InChIKeyDRPVGUMUIKXQFS-UHFFFAOYSA-N
MW504.01 g/mol
LogP3.92
Rot. Bonds12

About 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018799) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018799
Molecular FormulaC24H26ClN3O5S
Molecular Weight504.01 g/mol
Exact Mass503.13
IUPAC Name5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)CC(O)COCc1ccco1
InChIInChI=1S/C24H26ClN3O5S/c1-31-10-8-28(11-18(29)13-32-14-19-3-2-9-33-19)12-21-26-23(30)22-20(15-34-24(22)27-21)16-4-6-17(25)7-5-16/h2-7,9,15,18,29H,8,10-14H2,1H3,(H,26,27,30)
InChIKeyDRPVGUMUIKXQFS-UHFFFAOYSA-N
XLogP3.92
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018755
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195139
5-(2-fluorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840064
5-(3,4-dimethoxyphenyl)-2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840026
2-[[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195637
ethyl 2-[[[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195768
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46151363
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018297
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018130
2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839501
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195132
5-(3,4-dimethylphenyl)-2-[[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194680

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018799) is 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COCCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)CC(O)COCc1ccco1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DRPVGUMUIKXQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c1-31-10-8-28(11-18(29)13-32-14-19-3-2-9-33-19)12-21-26-23(30)22-20(15-34-24(22)27-21)16-4-6-17(25)7-5-16/h2-7,9,15,18,29H,8,10-14H2,1H3,(H,26,27,30).
What are the key properties of 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 504.01 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).