methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate

C21H23N3O4S — CID 167999756

IUPACmethyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)N(Cc3cccs3)C(=O)C3NCCCC32)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-20(26)15-8-6-14(7-9-15)12-23-17-5-2-10-22-18(17)19(25)24(21(23)27)13-16-4-3-11-29-16/h3-4,6-9,11,17-18,22H,2,5,10,12-13H2,1H3
InChIKeyBARKTVJERHITFO-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.62
Rot. Bonds5

About methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate

methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate (PubChem CID 167999756) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
PubChem CID167999756
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)N(Cc3cccs3)C(=O)C3NCCCC32)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-20(26)15-8-6-14(7-9-15)12-23-17-5-2-10-22-18(17)19(25)24(21(23)27)13-16-4-3-11-29-16/h3-4,6-9,11,17-18,22H,2,5,10,12-13H2,1H3
InChIKeyBARKTVJERHITFO-UHFFFAOYSA-N
XLogP2.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156590093
ethyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156589793
1-[2-(4-ethylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 167997761
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 156591589
(4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11884488
1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 73327139
1-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 74531955
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156593243
methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 62274393
N-(3-acetamidophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74527135
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate (CID 167999756) is methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)N(Cc3cccs3)C(=O)C3NCCCC32)cc1.
What is the InChIKey of methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
The InChIKey is BARKTVJERHITFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-28-20(26)15-8-6-14(7-9-15)12-23-17-5-2-10-22-18(17)19(25)24(21(23)27)13-16-4-3-11-29-16/h3-4,6-9,11,17-18,22H,2,5,10,12-13H2,1H3.
What are the key properties of methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate has a molecular weight of 413.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate is sourced from PubChem (CID 167999756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).