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

C22H26ClN3O3S — CID 42839675

IUPAC5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)OCC(O)CN(Cc1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1)C1CC1
InChIInChI=1S/C22H26ClN3O3S/c1-13(2)29-11-17(27)9-26(16-6-7-16)10-19-24-21(28)20-18(12-30-22(20)25-19)14-4-3-5-15(23)8-14/h3-5,8,12-13,16-17,27H,6-7,9-11H2,1-2H3,(H,24,25,28)
InChIKeyPETZLJIDAJFSCJ-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.06
Rot. Bonds9

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

5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839675) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839675
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)OCC(O)CN(Cc1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1)C1CC1
InChIInChI=1S/C22H26ClN3O3S/c1-13(2)29-11-17(27)9-26(16-6-7-16)10-19-24-21(28)20-18(12-30-22(20)25-19)14-4-3-5-15(23)8-14/h3-5,8,12-13,16-17,27H,6-7,9-11H2,1-2H3,(H,24,25,28)
InChIKeyPETZLJIDAJFSCJ-UHFFFAOYSA-N
XLogP4.06
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839675) is 5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)OCC(O)CN(Cc1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1)C1CC1.
What is the InChIKey of 5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PETZLJIDAJFSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-13(2)29-11-17(27)9-26(16-6-7-16)10-19-24-21(28)20-18(12-30-22(20)25-19)14-4-3-5-15(23)8-14/h3-5,8,12-13,16-17,27H,6-7,9-11H2,1-2H3,(H,24,25,28).
What are the key properties of 5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 447.99 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).