4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid

C14H8N4O2S — CID 87598175

IUPAC4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid
SMILESN#Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(=S)nc[nH]c12
InChIInChI=1S/C14H8N4O2S/c15-5-9-10(7-1-3-8(4-2-7)14(19)20)18-12-11(9)16-6-17-13(12)21/h1-4,6,18H,(H,19,20)(H,16,17,21)
InChIKeyVKBWLEMVXBBTAA-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.86
Rot. Bonds2

About 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid

4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid (PubChem CID 87598175) has the molecular formula C14H8N4O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid
PubChem CID87598175
Molecular FormulaC14H8N4O2S
Molecular Weight296.31 g/mol
Exact Mass296.04
IUPAC Name4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid
SMILESN#Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(=S)nc[nH]c12
InChIInChI=1S/C14H8N4O2S/c15-5-9-10(7-1-3-8(4-2-7)14(19)20)18-12-11(9)16-6-17-13(12)21/h1-4,6,18H,(H,19,20)(H,16,17,21)
InChIKeyVKBWLEMVXBBTAA-UHFFFAOYSA-N
XLogP2.86
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
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 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid?
The IUPAC name of 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid (CID 87598175) is 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid.
What is the SMILES notation for 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid?
The canonical SMILES for 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid is N#Cc1c(-c2ccc(C(=O)O)cc2)[nH]c2c(=S)nc[nH]c12.
What is the InChIKey of 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid?
The InChIKey is VKBWLEMVXBBTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2S/c15-5-9-10(7-1-3-8(4-2-7)14(19)20)18-12-11(9)16-6-17-13(12)21/h1-4,6,18H,(H,19,20)(H,16,17,21).
What are the key properties of 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid?
4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid has a molecular weight of 296.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-cyano-4-sulfanylidene-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)benzoic acid is sourced from PubChem (CID 87598175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).