ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate

C22H19N3O3S — CID 27371757

IUPACethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-2-28-18(26)14-29-22-24-19-17(15-9-5-3-6-10-15)13-23-20(19)21(27)25(22)16-11-7-4-8-12-16/h3-13,23H,2,14H2,1H3
InChIKeyFYGVQTAHGFUYRD-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.04
Rot. Bonds6

About ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate

ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 27371757) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID27371757
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Nameethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-2-28-18(26)14-29-22-24-19-17(15-9-5-3-6-10-15)13-23-20(19)21(27)25(22)16-11-7-4-8-12-16/h3-13,23H,2,14H2,1H3
InChIKeyFYGVQTAHGFUYRD-UHFFFAOYSA-N
XLogP4.04
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate 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

N-benzyl-N-ethyl-2-[[3-(3-methylphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95920107
2-benzylsulfanyl-3-(3-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811398
N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 91811364
2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811388
N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95920035
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821093
ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 27371563
N-(2-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95916969
ethyl 3-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 27371565
ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 2156318
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
ethyl 2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 1049903

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate (CID 27371757) is ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is FYGVQTAHGFUYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-28-18(26)14-29-22-24-19-17(15-9-5-3-6-10-15)13-23-20(19)21(27)25(22)16-11-7-4-8-12-16/h3-13,23H,2,14H2,1H3.
What are the key properties of ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 405.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 27371757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).