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

C28H27N3O7S — CID 22423616

IUPACmethyl 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
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C28H27N3O7S/c1-36-16-12-13-20(21(14-16)37-2)31-25(33)24-18-9-5-7-11-22(18)39-26(24)30(28(31)35)15-23(32)29-19-10-6-4-8-17(19)27(34)38-3/h4,6,8,10,12-14H,5,7,9,11,15H2,1-3H3,(H,29,32)
InChIKeyYOTBLUBBMGNPKI-UHFFFAOYSA-N
MW549.61 g/mol
LogP3.54
Rot. Bonds7

About 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

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 (PubChem CID 22423616) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID22423616
Molecular FormulaC28H27N3O7S
Molecular Weight549.61 g/mol
Exact Mass549.16
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C28H27N3O7S/c1-36-16-12-13-20(21(14-16)37-2)31-25(33)24-18-9-5-7-11-22(18)39-26(24)30(28(31)35)15-23(32)29-19-10-6-4-8-17(19)27(34)38-3/h4,6,8,10,12-14H,5,7,9,11,15H2,1-3H3,(H,29,32)
InChIKeyYOTBLUBBMGNPKI-UHFFFAOYSA-N
XLogP3.54
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22423602
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
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
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
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829643
methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423520
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]acetamide
CID 2134259
methyl 2-[[2-[3-(3,4-dichlorophenyl)-6-(dimethylcarbamoyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 3676339
2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
CID 18829543
methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 8835199
2-(3-benzyl-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22423491
N-(2-chlorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829376

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c3c(sc21)CCCC3.
What is the InChIKey of 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?
The InChIKey is YOTBLUBBMGNPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-36-16-12-13-20(21(14-16)37-2)31-25(33)24-18-9-5-7-11-22(18)39-26(24)30(28(31)35)15-23(32)29-19-10-6-4-8-17(19)27(34)38-3/h4,6,8,10,12-14H,5,7,9,11,15H2,1-3H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 549.61 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22423616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).