5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H22ClN3O3S — CID 42839671

IUPAC5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)(O)CN(Cc1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1)Cc1ccco1
InChIInChI=1S/C22H22ClN3O3S/c1-22(2,28)13-26(10-16-7-4-8-29-16)11-18-24-20(27)19-17(12-30-21(19)25-18)14-5-3-6-15(23)9-14/h3-9,12,28H,10-11,13H2,1-2H3,(H,24,25,27)
InChIKeyXUBISXSELUDIIW-UHFFFAOYSA-N
MW443.96 g/mol
LogP4.67
Rot. Bonds7

About 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839671) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839671
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)(O)CN(Cc1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1)Cc1ccco1
InChIInChI=1S/C22H22ClN3O3S/c1-22(2,28)13-26(10-16-7-4-8-29-16)11-18-24-20(27)19-17(12-30-21(19)25-18)14-5-3-6-15(23)9-14/h3-9,12,28H,10-11,13H2,1-2H3,(H,24,25,27)
InChIKeyXUBISXSELUDIIW-UHFFFAOYSA-N
XLogP4.67
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197556
5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018799
5-(3-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839429
5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839675
5-(3-chlorophenyl)-2-[[(2-hydroxy-3-phenoxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840119
2-[[furan-2-ylmethyl-[2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840001
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-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018286
2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839419
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784701
2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839493

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839671) is 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)(O)CN(Cc1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1)Cc1ccco1.
What is the InChIKey of 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XUBISXSELUDIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-22(2,28)13-26(10-16-7-4-8-29-16)11-18-24-20(27)19-17(12-30-21(19)25-18)14-5-3-6-15(23)9-14/h3-9,12,28H,10-11,13H2,1-2H3,(H,24,25,27).
What are the key properties of 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 443.96 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[[furan-2-ylmethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).