3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C21H21ClN4O4S — CID 166384851

IUPAC3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)c2ccc(Cl)c(O)c2)CCN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C21H21ClN4O4S/c1-13-4-6-24(20(29)14-2-3-16(22)17(27)10-14)7-8-26(13)18(28)11-25-12-23-19-15(21(25)30)5-9-31-19/h2-3,5,9-10,12-13,27H,4,6-8,11H2,1H3
InChIKeyJNXBJMYFBOMPDM-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.58
Rot. Bonds3

About 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 166384851) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID166384851
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC1CCN(C(=O)c2ccc(Cl)c(O)c2)CCN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C21H21ClN4O4S/c1-13-4-6-24(20(29)14-2-3-16(22)17(27)10-14)7-8-26(13)18(28)11-25-12-23-19-15(21(25)30)5-9-31-19/h2-3,5,9-10,12-13,27H,4,6-8,11H2,1H3
InChIKeyJNXBJMYFBOMPDM-UHFFFAOYSA-N
XLogP2.58
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-3-hydroxy-N-methyl-N-[2-[methyl(thiophen-2-ylmethyl)amino]cyclohexyl]benzamide
CID 23349846
4-chloro-3-hydroxy-N-methyl-N-[(1R,2R)-2-[methyl(thiophen-2-ylmethyl)amino]cyclohexyl]benzamide
CID 54041497
2-chloro-N-[3,5-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]-5-hydroxybenzamide
CID 166384832
2-chloro-5-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide
CID 166384844
4-chloro-3-hydroxy-N-[1-[1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]azetidin-3-yl]cyclopropyl]benzamide
CID 166384847
2-chloro-N-[4,4-dimethyl-1-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]pyrrolidin-3-yl]-5-hydroxybenzamide
CID 166384850
3-[2-[4-(2-Chloro-5-hydroxybenzoyl)-2-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 166384856

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 166384851) is 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is CC1CCN(C(=O)c2ccc(Cl)c(O)c2)CCN1C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JNXBJMYFBOMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-13-4-6-24(20(29)14-2-3-16(22)17(27)10-14)7-8-26(13)18(28)11-25-12-23-19-15(21(25)30)5-9-31-19/h2-3,5,9-10,12-13,27H,4,6-8,11H2,1H3.
What are the key properties of 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 460.94 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chloro-3-hydroxybenzoyl)-7-methyl-1,4-diazepan-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166384851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).