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

C22H18F2N4O2S — CID 30845088

IUPACN-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H18F2N4O2S/c1-2-28-21(30)20-19(15(11-25-20)13-6-4-3-5-7-13)27-22(28)31-12-18(29)26-17-10-14(23)8-9-16(17)24/h3-11,25H,2,12H2,1H3,(H,26,29)
InChIKeyNPXPGZAOCKBNQO-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.42
Rot. Bonds6

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

N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 30845088) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID30845088
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC NameN-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H18F2N4O2S/c1-2-28-21(30)20-19(15(11-25-20)13-6-4-3-5-7-13)27-22(28)31-12-18(29)26-17-10-14(23)8-9-16(17)24/h3-11,25H,2,12H2,1H3,(H,26,29)
InChIKeyNPXPGZAOCKBNQO-UHFFFAOYSA-N
XLogP4.42
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 30845088) is N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is NPXPGZAOCKBNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-2-28-21(30)20-19(15(11-25-20)13-6-4-3-5-7-13)27-22(28)31-12-18(29)26-17-10-14(23)8-9-16(17)24/h3-11,25H,2,12H2,1H3,(H,26,29).
What are the key properties of N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 440.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[(3-ethyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 30845088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).