N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C29H23N5O3S — CID 91811364

IUPACN-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C29H23N5O3S/c1-2-37-23-14-12-22(13-15-23)34-28(36)27-26(24(17-31-27)20-6-4-3-5-7-20)33-29(34)38-18-25(35)32-21-10-8-19(16-30)9-11-21/h3-15,17,31H,2,18H2,1H3,(H,32,35)
InChIKeyKUZBVNXKZZIUDL-UHFFFAOYSA-N
MW521.60 g/mol
LogP5.38
Rot. Bonds8

About N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 91811364) has the molecular formula C29H23N5O3S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID91811364
Molecular FormulaC29H23N5O3S
Molecular Weight521.60 g/mol
Exact Mass521.15
IUPAC NameN-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C29H23N5O3S/c1-2-37-23-14-12-22(13-15-23)34-28(36)27-26(24(17-31-27)20-6-4-3-5-7-20)33-29(34)38-18-25(35)32-21-10-8-19(16-30)9-11-21/h3-15,17,31H,2,18H2,1H3,(H,32,35)
InChIKeyKUZBVNXKZZIUDL-UHFFFAOYSA-N
XLogP5.38
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-phenylacetamide
CID 2156177
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821093
ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 27371757
ethyl 4-[[2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 27371563
N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 16801084
N-(4-butylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4586009
N-[(4-fluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95920035
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 15988031
N-(2-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95916969
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2382652
N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
CID 135648034
N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376945

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 91811364) is N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is KUZBVNXKZZIUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3S/c1-2-37-23-14-12-22(13-15-23)34-28(36)27-26(24(17-31-27)20-6-4-3-5-7-20)33-29(34)38-18-25(35)32-21-10-8-19(16-30)9-11-21/h3-15,17,31H,2,18H2,1H3,(H,32,35).
What are the key properties of N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 521.60 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 91811364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).