5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H30ClN3O3S — CID 93195139

IUPAC5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)C[C@H](O)COCC(C)C
InChIInChI=1S/C23H30ClN3O3S/c1-4-9-27(10-18(28)13-30-12-15(2)3)11-20-25-22(29)21-19(14-31-23(21)26-20)16-5-7-17(24)8-6-16/h5-8,14-15,18,28H,4,9-13H2,1-3H3,(H,25,26,29)/t18-/m0/s1
InChIKeyCZTAXEVUPVSWSS-SFHVURJKSA-N
MW464.03 g/mol
LogP4.55
Rot. Bonds11

About 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93195139) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93195139
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Name5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)C[C@H](O)COCC(C)C
InChIInChI=1S/C23H30ClN3O3S/c1-4-9-27(10-18(28)13-30-12-15(2)3)11-20-25-22(29)21-19(14-31-23(21)26-20)16-5-7-17(24)8-6-16/h5-8,14-15,18,28H,4,9-13H2,1-3H3,(H,25,26,29)/t18-/m0/s1
InChIKeyCZTAXEVUPVSWSS-SFHVURJKSA-N
XLogP4.55
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018330
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550
2-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195179
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-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839587
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxypentyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195126
5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46151610
2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195190
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839701
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195392
2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018755

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 93195139) is 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCCN(Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)C[C@H](O)COCC(C)C.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CZTAXEVUPVSWSS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-4-9-27(10-18(28)13-30-12-15(2)3)11-20-25-22(29)21-19(14-31-23(21)26-20)16-5-7-17(24)8-6-16/h5-8,14-15,18,28H,4,9-13H2,1-3H3,(H,25,26,29)/t18-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 464.03 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93195139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).