methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

C20H21N3O6S — CID 6486340

IUPACmethyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C20H21N3O6S/c1-28-10-3-9-22-18(25)17-15(8-11-30-17)23(20(22)27)12-16(24)21-14-6-4-13(5-7-14)19(26)29-2/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,24)
InChIKeyWXDDPZNWOBNCJI-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.69
Rot. Bonds8

About methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 6486340) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID6486340
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Namemethyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C20H21N3O6S/c1-28-10-3-9-22-18(25)17-15(8-11-30-17)23(20(22)27)12-16(24)21-14-6-4-13(5-7-14)19(26)29-2/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,24)
InChIKeyWXDDPZNWOBNCJI-UHFFFAOYSA-N
XLogP1.69
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486302
N-(4-acetylphenyl)-2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923229
N-(2,5-difluorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486318
N-(2,4-dimethoxyphenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486287
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46923261
2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(4-methylphenyl)acetamide
CID 6486498
ethyl 4-[[2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922954
N-(3,4-dimethoxyphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486215
2-[2,4-dioxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 6486464
1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486358
N-(4-butylphenyl)-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46922573
1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486350

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 6486340) is methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is COCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O.
What is the InChIKey of methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is WXDDPZNWOBNCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-28-10-3-9-22-18(25)17-15(8-11-30-17)23(20(22)27)12-16(24)21-14-6-4-13(5-7-14)19(26)29-2/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 431.47 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 6486340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).