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

C20H15FN4O2S — CID 135908902

IUPACN-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C20H15FN4O2S/c21-13-7-4-8-14(9-13)23-16(26)11-28-20-24-17-15(12-5-2-1-3-6-12)10-22-18(17)19(27)25-20/h1-10,22H,11H2,(H,23,26)(H,24,25,27)
InChIKeyZIZDVDYOTYHGFV-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.79
Rot. Bonds5

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

N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135908902) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135908902
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC NameN-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C20H15FN4O2S/c21-13-7-4-8-14(9-13)23-16(26)11-28-20-24-17-15(12-5-2-1-3-6-12)10-22-18(17)19(27)25-20/h1-10,22H,11H2,(H,23,26)(H,24,25,27)
InChIKeyZIZDVDYOTYHGFV-UHFFFAOYSA-N
XLogP3.79
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135908902) is N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)[nH]1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ZIZDVDYOTYHGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c21-13-7-4-8-14(9-13)23-16(26)11-28-20-24-17-15(12-5-2-1-3-6-12)10-22-18(17)19(27)25-20/h1-10,22H,11H2,(H,23,26)(H,24,25,27).
What are the key properties of N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 394.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(4-oxo-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135908902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).