methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate

C24H20ClN3O5S — CID 15988204

IUPACmethyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c(C)c(C)sc21
InChIInChI=1S/C24H20ClN3O5S/c1-13-14(2)34-22-20(13)21(30)28(16-10-8-15(25)9-11-16)24(32)27(22)12-19(29)26-18-7-5-4-6-17(18)23(31)33-3/h4-11H,12H2,1-3H3,(H,26,29)
InChIKeyINRHBADGKNBVAB-UHFFFAOYSA-N
MW497.96 g/mol
LogP3.91
Rot. Bonds5

About methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 15988204) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID15988204
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Namemethyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c(C)c(C)sc21
InChIInChI=1S/C24H20ClN3O5S/c1-13-14(2)34-22-20(13)21(30)28(16-10-8-15(25)9-11-16)24(32)27(22)12-19(29)26-18-7-5-4-6-17(18)23(31)33-3/h4-11H,12H2,1-3H3,(H,26,29)
InChIKeyINRHBADGKNBVAB-UHFFFAOYSA-N
XLogP3.91
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 15988204) is methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c(C)c(C)sc21.
What is the InChIKey of methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is INRHBADGKNBVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-13-14(2)34-22-20(13)21(30)28(16-10-8-15(25)9-11-16)24(32)27(22)12-19(29)26-18-7-5-4-6-17(18)23(31)33-3/h4-11H,12H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 497.96 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 15988204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).