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

C27H21FN4O3S — CID 71821093

IUPACN-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C27H21FN4O3S/c1-35-19-13-11-18(12-14-19)32-26(34)25-24(20(15-29-25)17-7-3-2-4-8-17)31-27(32)36-16-23(33)30-22-10-6-5-9-21(22)28/h2-15,29H,16H2,1H3,(H,30,33)
InChIKeyCGSUZMUZMSVKFR-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.26
Rot. Bonds7

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

N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 71821093) has the molecular formula C27H21FN4O3S and a molecular weight of 500.56 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID71821093
Molecular FormulaC27H21FN4O3S
Molecular Weight500.56 g/mol
Exact Mass500.13
IUPAC NameN-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1
InChIInChI=1S/C27H21FN4O3S/c1-35-19-13-11-18(12-14-19)32-26(34)25-24(20(15-29-25)17-7-3-2-4-8-17)31-27(32)36-16-23(33)30-22-10-6-5-9-21(22)28/h2-15,29H,16H2,1H3,(H,30,33)
InChIKeyCGSUZMUZMSVKFR-UHFFFAOYSA-N
XLogP5.26
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 98485301
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-(4-cyanophenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 91811364
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155988
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042704
N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
ethyl 2-[(4-oxo-3,7-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 27371757
N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156133
2-[[3-(2-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 95916962
N-(3-fluorophenyl)-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821070
2-[(4-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811388

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 71821093) is N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CGSUZMUZMSVKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3S/c1-35-19-13-11-18(12-14-19)32-26(34)25-24(20(15-29-25)17-7-3-2-4-8-17)31-27(32)36-16-23(33)30-22-10-6-5-9-21(22)28/h2-15,29H,16H2,1H3,(H,30,33).
What are the key properties of N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 500.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 71821093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).