ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate

C19H21N5O5S — CID 26843128

IUPACethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2n1C
InChIInChI=1S/C19H21N5O5S/c1-5-29-17(27)11-8-6-7-9-12(11)20-13(25)10-30-18-21-14-15(22(18)2)23(3)19(28)24(4)16(14)26/h6-9H,5,10H2,1-4H3,(H,20,25)
InChIKeyXPKQZJHTGBPHCJ-UHFFFAOYSA-N
MW431.47 g/mol
LogP0.88
Rot. Bonds6

About ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate

ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate (PubChem CID 26843128) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
PubChem CID26843128
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Nameethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2n1C
InChIInChI=1S/C19H21N5O5S/c1-5-29-17(27)11-8-6-7-9-12(11)20-13(25)10-30-18-21-14-15(22(18)2)23(3)19(28)24(4)16(14)26/h6-9H,5,10H2,1-4H3,(H,20,25)
InChIKeyXPKQZJHTGBPHCJ-UHFFFAOYSA-N
XLogP0.88
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 651659
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843127
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
ethyl 2-[[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23406081
ethyl 2-[[2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 16832645
ethyl 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 4803835
methyl 3-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 46254739
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
N-[(2-methoxyphenyl)methyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287643

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate (CID 26843128) is ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)n(C)c(=O)n(C)c2n1C.
What is the InChIKey of ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is XPKQZJHTGBPHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-5-29-17(27)11-8-6-7-9-12(11)20-13(25)10-30-18-21-14-15(22(18)2)23(3)19(28)24(4)16(14)26/h6-9H,5,10H2,1-4H3,(H,20,25).
What are the key properties of ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 431.47 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 26843128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).