7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione

C19H15N3OS — CID 2049448

IUPAC7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1
InChIInChI=1S/C19H15N3OS/c1-23-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)24/h2-12H,1H3,(H,20,21,24)
InChIKeyNRJFIRUHTPVPEG-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.76
Rot. Bonds3

About 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione

7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione (PubChem CID 2049448) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione
PubChem CID2049448
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1
InChIInChI=1S/C19H15N3OS/c1-23-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)24/h2-12H,1H3,(H,20,21,24)
InChIKeyNRJFIRUHTPVPEG-UHFFFAOYSA-N
XLogP4.76
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
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 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The IUPAC name of 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione (CID 2049448) is 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione is COc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The InChIKey is NRJFIRUHTPVPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-23-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)24/h2-12H,1H3,(H,20,21,24).
What are the key properties of 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione has a molecular weight of 333.42 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 2049448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).