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

C22H17N5O2S — CID 27371561

IUPACN-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H17N5O2S/c1-27-21(29)20-19(17(12-24-20)15-7-3-2-4-8-15)26-22(27)30-13-18(28)25-16-9-5-6-14(10-16)11-23/h2-10,12,24H,13H2,1H3,(H,25,28)
InChIKeyJPNXDAXVZITBPY-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.53
Rot. Bonds5

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

N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 27371561) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID27371561
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC NameN-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C22H17N5O2S/c1-27-21(29)20-19(17(12-24-20)15-7-3-2-4-8-15)26-22(27)30-13-18(28)25-16-9-5-6-14(10-16)11-23/h2-10,12,24H,13H2,1H3,(H,25,28)
InChIKeyJPNXDAXVZITBPY-UHFFFAOYSA-N
XLogP3.53
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 27371561) is N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is JPNXDAXVZITBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-27-21(29)20-19(17(12-24-20)15-7-3-2-4-8-15)26-22(27)30-13-18(28)25-16-9-5-6-14(10-16)11-23/h2-10,12,24H,13H2,1H3,(H,25,28).
What are the key properties of N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 415.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 27371561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).