6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C23H22ClN3O3S — CID 135591375

IUPAC6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(OCCN(C)Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-27(11-12-30-18-9-7-17(29-2)8-10-18)14-21-25-19-13-20(31-22(19)23(28)26-21)15-3-5-16(24)6-4-15/h3-10,13H,11-12,14H2,1-2H3,(H,25,26,28)
InChIKeyKCGLUVCDLYWXSE-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.82
Rot. Bonds8

About 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135591375) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135591375
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(OCCN(C)Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-27(11-12-30-18-9-7-17(29-2)8-10-18)14-21-25-19-13-20(31-22(19)23(28)26-21)15-3-5-16(24)6-4-15/h3-10,13H,11-12,14H2,1-2H3,(H,25,26,28)
InChIKeyKCGLUVCDLYWXSE-UHFFFAOYSA-N
XLogP4.82
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135591375) is 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(OCCN(C)Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KCGLUVCDLYWXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-27(11-12-30-18-9-7-17(29-2)8-10-18)14-21-25-19-13-20(31-22(19)23(28)26-21)15-3-5-16(24)6-4-15/h3-10,13H,11-12,14H2,1-2H3,(H,25,26,28).
What are the key properties of 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 455.97 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135591375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).