ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C22H26N4O4S — CID 50927549

IUPACethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C22H26N4O4S/c1-4-6-11-26-20(28)19-17(12-14(3)23-19)25-22(26)31-13-18(27)24-16-10-8-7-9-15(16)21(29)30-5-2/h7-10,12,23H,4-6,11,13H2,1-3H3,(H,24,27)
InChIKeyOEXVXNHIJFQKGL-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.74
Rot. Bonds9

About ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 50927549) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID50927549
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Nameethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C22H26N4O4S/c1-4-6-11-26-20(28)19-17(12-14(3)23-19)25-22(26)31-13-18(27)24-16-10-8-7-9-15(16)21(29)30-5-2/h7-10,12,23H,4-6,11,13H2,1-3H3,(H,24,27)
InChIKeyOEXVXNHIJFQKGL-UHFFFAOYSA-N
XLogP3.74
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51364080
methyl 4-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 50927583
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 95916205
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 50927514
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 50927527
N-[(2S)-butan-2-yl]-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182467
N-[(2R)-butan-2-yl]-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 95182468
2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 51364141
2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50927538
methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3583631
N-butyl-2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 50927533
ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 651659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 50927549) is ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is OEXVXNHIJFQKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-4-6-11-26-20(28)19-17(12-14(3)23-19)25-22(26)31-13-18(27)24-16-10-8-7-9-15(16)21(29)30-5-2/h7-10,12,23H,4-6,11,13H2,1-3H3,(H,24,27).
What are the key properties of ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 442.54 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3-butyl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 50927549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).