6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile

C13H8N4OS — CID 87599667

IUPAC6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(-c2cccc(O)c2)[nH]c2c(=S)nc[nH]c12
InChIInChI=1S/C13H8N4OS/c14-5-9-10(7-2-1-3-8(18)4-7)17-12-11(9)15-6-16-13(12)19/h1-4,6,17-18H,(H,15,16,19)
InChIKeyGGUCKHCFZTWHDK-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.86
Rot. Bonds1

About 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 87599667) has the molecular formula C13H8N4OS and a molecular weight of 268.30 g/mol. Its IUPAC name is 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID87599667
Molecular FormulaC13H8N4OS
Molecular Weight268.30 g/mol
Exact Mass268.04
IUPAC Name6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(-c2cccc(O)c2)[nH]c2c(=S)nc[nH]c12
InChIInChI=1S/C13H8N4OS/c14-5-9-10(7-2-1-3-8(18)4-7)17-12-11(9)15-6-16-13(12)19/h1-4,6,17-18H,(H,15,16,19)
InChIKeyGGUCKHCFZTWHDK-UHFFFAOYSA-N
XLogP2.86
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 87599667) is 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(-c2cccc(O)c2)[nH]c2c(=S)nc[nH]c12.
What is the InChIKey of 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is GGUCKHCFZTWHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4OS/c14-5-9-10(7-2-1-3-8(18)4-7)17-12-11(9)15-6-16-13(12)19/h1-4,6,17-18H,(H,15,16,19).
What are the key properties of 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 268.30 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyphenyl)-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 87599667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).