methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C26H26N4O5S — CID 50819800

IUPACmethyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C26H26N4O5S/c1-29-15-20(17-7-5-4-6-8-17)22-23(29)24(32)30(13-14-34-2)26(28-22)36-16-21(31)27-19-11-9-18(10-12-19)25(33)35-3/h4-12,15H,13-14,16H2,1-3H3,(H,27,31)
InChIKeyOUMZOIVFQXCBFP-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.57
Rot. Bonds9

About methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 50819800) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID50819800
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Namemethyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C26H26N4O5S/c1-29-15-20(17-7-5-4-6-8-17)22-23(29)24(32)30(13-14-34-2)26(28-22)36-16-21(31)27-19-11-9-18(10-12-19)25(33)35-3/h4-12,15H,13-14,16H2,1-3H3,(H,27,31)
InChIKeyOUMZOIVFQXCBFP-UHFFFAOYSA-N
XLogP3.57
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819739
2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 50819730
N-(2-ethoxyphenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819771
2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 46376937
N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376945
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376955
N-(3,4-dimethylphenyl)-2-[5-methyl-3-(3-methylbutyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46377014
N-butyl-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819790
N-(4-bromophenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46506958
methyl 4-[[2-[[11-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzoate
CID 3173162
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819755
2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 22424858

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 50819800) is methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is COCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is OUMZOIVFQXCBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-29-15-20(17-7-5-4-6-8-17)22-23(29)24(32)30(13-14-34-2)26(28-22)36-16-21(31)27-19-11-9-18(10-12-19)25(33)35-3/h4-12,15H,13-14,16H2,1-3H3,(H,27,31).
What are the key properties of methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 506.58 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 50819800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).