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

C22H17F3N4O2S — CID 27371562

IUPAC2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H17F3N4O2S/c1-29-20(31)19-18(14(11-26-19)13-7-3-2-4-8-13)28-21(29)32-12-17(30)27-16-10-6-5-9-15(16)22(23,24)25/h2-11,26H,12H2,1H3,(H,27,30)
InChIKeyRYBRCDUIBSBIDT-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.68
Rot. Bonds5

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

2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 27371562) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID27371562
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC Name2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H17F3N4O2S/c1-29-20(31)19-18(14(11-26-19)13-7-3-2-4-8-13)28-21(29)32-12-17(30)27-16-10-6-5-9-15(16)22(23,24)25/h2-11,26H,12H2,1H3,(H,27,30)
InChIKeyRYBRCDUIBSBIDT-UHFFFAOYSA-N
XLogP4.68
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 27371562) is 2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of 2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RYBRCDUIBSBIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-29-20(31)19-18(14(11-26-19)13-7-3-2-4-8-13)28-21(29)32-12-17(30)27-16-10-6-5-9-15(16)22(23,24)25/h2-11,26H,12H2,1H3,(H,27,30).
What are the key properties of 2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 458.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 27371562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).