4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione

C19H15N3OS — CID 97032778

IUPAC4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione
SMILESCCOc1ccc(-c2nc(=S)[nH]c3c2cnc2ccccc23)cc1
InChIInChI=1S/C19H15N3OS/c1-2-23-13-9-7-12(8-10-13)17-15-11-20-16-6-4-3-5-14(16)18(15)22-19(24)21-17/h3-11H,2H2,1H3,(H,21,22,24)
InChIKeyKYIQWJHEKSNHNY-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.91
Rot. Bonds3

About 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione

4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione (PubChem CID 97032778) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione
PubChem CID97032778
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione
SMILESCCOc1ccc(-c2nc(=S)[nH]c3c2cnc2ccccc23)cc1
InChIInChI=1S/C19H15N3OS/c1-2-23-13-9-7-12(8-10-13)17-15-11-20-16-6-4-3-5-14(16)18(15)22-19(24)21-17/h3-11H,2H2,1H3,(H,21,22,24)
InChIKeyKYIQWJHEKSNHNY-UHFFFAOYSA-N
XLogP4.91
TPSA50.80 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 ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione?
The IUPAC name of 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione (CID 97032778) is 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione.
What is the SMILES notation for 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione?
The canonical SMILES for 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione is CCOc1ccc(-c2nc(=S)[nH]c3c2cnc2ccccc23)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione?
The InChIKey is KYIQWJHEKSNHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-2-23-13-9-7-12(8-10-13)17-15-11-20-16-6-4-3-5-14(16)18(15)22-19(24)21-17/h3-11H,2H2,1H3,(H,21,22,24).
What are the key properties of 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione?
4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione has a molecular weight of 333.42 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-1H-pyrimido[5,4-c]quinoline-2-thione is sourced from PubChem (CID 97032778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).