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

C25H25N3O6S — CID 15992948

IUPAC2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccco3)c2=O)CCCC4)c(OC)c1
InChIInChI=1S/C25H25N3O6S/c1-32-15-9-10-18(19(12-15)33-2)28-23(30)22-17-7-3-4-8-20(17)35-24(22)27(25(28)31)14-21(29)26-13-16-6-5-11-34-16/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H,26,29)
InChIKeyDOOBVQFGMJGKER-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.02
Rot. Bonds7

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

2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 15992948) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID15992948
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccco3)c2=O)CCCC4)c(OC)c1
InChIInChI=1S/C25H25N3O6S/c1-32-15-9-10-18(19(12-15)33-2)28-23(30)22-17-7-3-4-8-20(17)35-24(22)27(25(28)31)14-21(29)26-13-16-6-5-11-34-16/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H,26,29)
InChIKeyDOOBVQFGMJGKER-UHFFFAOYSA-N
XLogP3.02
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

methyl 2-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423616
1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22423602
N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide
CID 22429243
2-(3-amino-5-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-yl)-N-(furan-2-ylmethyl)acetamide
CID 53370085
N-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429180
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829643
N-(furan-2-ylmethyl)-2-[3-(2-methoxyphenyl)-6-methyl-2,4-dioxoquinazolin-1-yl]acetamide
CID 71959422
2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829519
2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
CID 18829475
3-(2,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-4-oxophthalazine-1-carboxamide
CID 3450101
2-[[3-(furan-2-ylmethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 37284627
N-(furan-2-ylmethyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2706214

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 15992948) is 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide is COc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccco3)c2=O)CCCC4)c(OC)c1.
What is the InChIKey of 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is DOOBVQFGMJGKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-32-15-9-10-18(19(12-15)33-2)28-23(30)22-17-7-3-4-8-20(17)35-24(22)27(25(28)31)14-21(29)26-13-16-6-5-11-34-16/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 495.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 15992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).