1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C25H24N2O4S — CID 22423602

IUPAC1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCCC4)c(OC)c1
InChIInChI=1S/C25H24N2O4S/c1-30-17-12-13-19(20(14-17)31-2)27-23(28)22-18-10-6-7-11-21(18)32-24(22)26(25(27)29)15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3
InChIKeyISZQSPUTCJMLAO-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.16
Rot. Bonds5

About 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 22423602) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID22423602
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCCC4)c(OC)c1
InChIInChI=1S/C25H24N2O4S/c1-30-17-12-13-19(20(14-17)31-2)27-23(28)22-18-10-6-7-11-21(18)32-24(22)26(25(27)29)15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3
InChIKeyISZQSPUTCJMLAO-UHFFFAOYSA-N
XLogP4.16
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829442
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
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 15988101
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 2134893
11-(4-ethoxyphenyl)-9-(pyridin-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 6619372
4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2134252
3-(4-ethylphenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429206
11-(3,4-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 22423545
3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5067847
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 22423602) is 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCCC4)c(OC)c1.
What is the InChIKey of 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ISZQSPUTCJMLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-30-17-12-13-19(20(14-17)31-2)27-23(28)22-18-10-6-7-11-21(18)32-24(22)26(25(27)29)15-16-8-4-3-5-9-16/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3.
What are the key properties of 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 448.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22423602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).