2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide

C25H23N3O4S — CID 15989296

IUPAC2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1
InChIInChI=1S/C25H23N3O4S/c1-32-18-13-11-16(12-14-18)26-21(29)15-27-24-22(19-9-5-6-10-20(19)33-24)23(30)28(25(27)31)17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,26,29)
InChIKeyIDCOQHOPXZKGCL-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.74
Rot. Bonds5

About 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide

2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide (PubChem CID 15989296) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
PubChem CID15989296
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1
InChIInChI=1S/C25H23N3O4S/c1-32-18-13-11-16(12-14-18)26-21(29)15-27-24-22(19-9-5-6-10-20(19)33-24)23(30)28(25(27)31)17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,26,29)
InChIKeyIDCOQHOPXZKGCL-UHFFFAOYSA-N
XLogP3.74
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

A-119637
CID 9890547
A-123189
CID 9891167
1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 10100930
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 9847196
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-methyl-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 9847845
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]propanamide
CID 9875078
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1-methyl-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 9891166
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-2-methylpropanamide
CID 9896373
6-(4-Aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 11017929
N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide
CID 90645593
N-(4-methoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047277
2-mercapto-6-(3-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1327115

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide (CID 15989296) is 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1.
What is the InChIKey of 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is IDCOQHOPXZKGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-32-18-13-11-16(12-14-18)26-21(29)15-27-24-22(19-9-5-6-10-20(19)33-24)23(30)28(25(27)31)17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3,(H,26,29).
What are the key properties of 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide?
2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 461.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 15989296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).