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

C29H26N4O4S — CID 98485301

IUPACN-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cn2c(SCC(=O)Nc3ccccc3OC)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C29H26N4O4S/c1-36-21-14-12-19(13-15-21)17-33-28(35)27-26(22(16-30-27)20-8-4-3-5-9-20)32-29(33)38-18-25(34)31-23-10-6-7-11-24(23)37-2/h3-16,30H,17-18H2,1-2H3,(H,31,34)
InChIKeyRRKLSCZHISIIFG-UHFFFAOYSA-N
MW526.62 g/mol
LogP5.19
Rot. Bonds9

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

N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 98485301) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID98485301
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC NameN-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cn2c(SCC(=O)Nc3ccccc3OC)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C29H26N4O4S/c1-36-21-14-12-19(13-15-21)17-33-28(35)27-26(22(16-30-27)20-8-4-3-5-9-20)32-29(33)38-18-25(34)31-23-10-6-7-11-24(23)37-2/h3-16,30H,17-18H2,1-2H3,(H,31,34)
InChIKeyRRKLSCZHISIIFG-UHFFFAOYSA-N
XLogP5.19
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95916969
N-(3-fluorophenyl)-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821070
3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811471
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821093
N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 100671834
3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 98485309
N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2137509
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 91811354
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 22518520
2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 91811252
3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811440
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 53050237

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 98485301) is N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(Cn2c(SCC(=O)Nc3ccccc3OC)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is RRKLSCZHISIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-36-21-14-12-19(13-15-21)17-33-28(35)27-26(22(16-30-27)20-8-4-3-5-9-20)32-29(33)38-18-25(34)31-23-10-6-7-11-24(23)37-2/h3-16,30H,17-18H2,1-2H3,(H,31,34).
What are the key properties of N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 526.62 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 98485301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).