methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate

C21H22N2O4S — CID 2219620

IUPACmethyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C21H22N2O4S/c1-27-17(24)13-23-20-18(15-9-5-6-10-16(15)28-20)19(25)22(21(23)26)12-11-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3
InChIKeyQQPRPPJQIFADIH-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.52
Rot. Bonds5

About methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate

methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate (PubChem CID 2219620) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate
PubChem CID2219620
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C21H22N2O4S/c1-27-17(24)13-23-20-18(15-9-5-6-10-16(15)28-20)19(25)22(21(23)26)12-11-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3
InChIKeyQQPRPPJQIFADIH-UHFFFAOYSA-N
XLogP2.52
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate with MolForge

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Related Compounds

3-methyl-1-(2-methylpropyl)-5-(piperidin-1-ylcarbonyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825264
3-(4-ethylphenyl)-1-(4-fluorobenzyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 15989121
N,N,3-trimethyl-2,4-dioxo-1-(propan-2-yl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 16102854
5-(cyclohexylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825254
N,N,3-trimethyl-1-(2-methylpropyl)-2,4-dioxo-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 24825265
1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 15989070
4-(2-Methoxyethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2376086
[1-(4-fluorobenzyl)-2,4-dioxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-3(2H)-yl]acetic acid
CID 8034588
1-(2-Methoxyethyl)-5-methyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155544551
2-[2,4-Dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 1244474
3-benzyl-1-(2-(dimethylamino)ethyl)-6,7,8,9-tetrahydro-1H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H,5H)-dione
CID 1972202
1-(3-(dimethylamino)propyl)-3-phenethyl-6,7,8,9-tetrahydro-1H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H,5H)-dione
CID 2032585

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate (CID 2219620) is methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate is COC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCC3.
What is the InChIKey of methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate?
The InChIKey is QQPRPPJQIFADIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-27-17(24)13-23-20-18(15-9-5-6-10-16(15)28-20)19(25)22(21(23)26)12-11-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3.
What are the key properties of methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate?
methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate has a molecular weight of 398.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 2219620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).