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

C20H17N3OS — CID 2049450

IUPAC7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1
InChIInChI=1S/C20H17N3OS/c1-2-24-16-10-8-15(9-11-16)23-12-17(14-6-4-3-5-7-14)18-19(23)21-13-22-20(18)25/h3-13H,2H2,1H3,(H,21,22,25)
InChIKeyFQZZLEWNNKENOE-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.15
Rot. Bonds4

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

7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione (PubChem CID 2049450) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione
PubChem CID2049450
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1
InChIInChI=1S/C20H17N3OS/c1-2-24-16-10-8-15(9-11-16)23-12-17(14-6-4-3-5-7-14)18-19(23)21-13-22-20(18)25/h3-13H,2H2,1H3,(H,21,22,25)
InChIKeyFQZZLEWNNKENOE-UHFFFAOYSA-N
XLogP5.15
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-Methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135489967
3,7-Dihydro-7-(4-methoxyphenyl)-5-phenyl-4H-pyrrolo[2,3-d]pyrimidine-4-thione
CID 2049448
1-(3-(1H-imidazol-1-yl)propyl)-3-(4-(benzyloxy)phenyl)thiourea
CID 6539188
(S)-N2-(2-(4-fluorophenoxy)ethyl)-N4-(1-phenylethyl)pyridine-2,4-diamine
CID 10450593
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393073
N*4*-(2-Phenoxy-ethyl)-N*2*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393192
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
CID 44393193
7-(2-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol
CID 2049446
1-(4-Ethyl-2-pyridinyl)-3-(4-phenylmethoxyphenyl)urea
CID 2811862
5-[4-(4-amino-phenoxy)phenyl]-7-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597448
(S)-N-(4-methoxyphenyl)-5-((2-phenylmorpholino)methyl)pyridin-2-amine
CID 24771838
1-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-amine
CID 71520880

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The IUPAC name of 7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione (CID 2049450) is 7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione is CCOc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The InChIKey is FQZZLEWNNKENOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-2-24-16-10-8-15(9-11-16)23-12-17(14-6-4-3-5-7-14)18-19(23)21-13-22-20(18)25/h3-13H,2H2,1H3,(H,21,22,25).
What are the key properties of 7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione has a molecular weight of 347.44 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 2049450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).