methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate

C25H25N3O5S — CID 73175854

IUPACmethyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)N(Cc2ccccc2)C(=O)C2C(C)=C(C)SC21
InChIInChI=1S/C25H25N3O5S/c1-15-16(2)34-23-21(15)22(30)27(13-17-9-5-4-6-10-17)25(32)28(23)14-20(29)26-19-12-8-7-11-18(19)24(31)33-3/h4-12,21,23H,13-14H2,1-3H3,(H,26,29)
InChIKeySDSJDROFQGENBH-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.86
Rot. Bonds6

About methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate (PubChem CID 73175854) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate
PubChem CID73175854
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Namemethyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1C(=O)N(Cc2ccccc2)C(=O)C2C(C)=C(C)SC21
InChIInChI=1S/C25H25N3O5S/c1-15-16(2)34-23-21(15)22(30)27(13-17-9-5-4-6-10-17)25(32)28(23)14-20(29)26-19-12-8-7-11-18(19)24(31)33-3/h4-12,21,23H,13-14H2,1-3H3,(H,26,29)
InChIKeySDSJDROFQGENBH-UHFFFAOYSA-N
XLogP3.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

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ethyl 2-[[2-[(5R)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 40910439
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CID 1330975
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
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2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
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methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]benzoate
CID 100583620
methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945817
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate (CID 73175854) is methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1C(=O)N(Cc2ccccc2)C(=O)C2C(C)=C(C)SC21.
What is the InChIKey of methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate?
The InChIKey is SDSJDROFQGENBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-15-16(2)34-23-21(15)22(30)27(13-17-9-5-4-6-10-17)25(32)28(23)14-20(29)26-19-12-8-7-11-18(19)24(31)33-3/h4-12,21,23H,13-14H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate has a molecular weight of 479.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-benzyl-5,6-dimethyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 73175854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).