ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C24H22N4O4S — CID 27371563

IUPACethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)cc1
InChIInChI=1S/C24H22N4O4S/c1-3-32-23(31)16-9-11-17(12-10-16)26-19(29)14-33-24-27-20-18(15-7-5-4-6-8-15)13-25-21(20)22(30)28(24)2/h4-13,25H,3,14H2,1-2H3,(H,26,29)
InChIKeyRKKPSPHRDUOFII-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.84
Rot. Bonds7

About ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 27371563) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID27371563
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Nameethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)cc1
InChIInChI=1S/C24H22N4O4S/c1-3-32-23(31)16-9-11-17(12-10-16)26-19(29)14-33-24-27-20-18(15-7-5-4-6-8-15)13-25-21(20)22(30)28(24)2/h4-13,25H,3,14H2,1-2H3,(H,26,29)
InChIKeyRKKPSPHRDUOFII-UHFFFAOYSA-N
XLogP3.84
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 27371565
N-(3-bromophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27371551
N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 91811364
ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 27371757
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4674620
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371
2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 45499349
ethyl 4-[[2-[[4-methyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2219279
ethyl 4-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19731862
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
ethyl 4-[[2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4174476

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 27371563) is ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RKKPSPHRDUOFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-3-32-23(31)16-9-11-17(12-10-16)26-19(29)14-33-24-27-20-18(15-7-5-4-6-8-15)13-25-21(20)22(30)28(24)2/h4-13,25H,3,14H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 462.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 27371563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).