1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione

C21H19N3O3S — CID 58329396

IUPAC1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3cccs3)c(=O)n(C3CCCC3)c12
InChIInChI=1S/C21H19N3O3S/c1-27-16-9-4-8-14-18(16)22-12-15-19(14)23(13-6-2-3-7-13)21(26)24(20(15)25)17-10-5-11-28-17/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyWEWXZCSTWDNTEE-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.89
Rot. Bonds3

About 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione

1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione (PubChem CID 58329396) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Name1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione
PubChem CID58329396
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione
SMILESCOc1cccc2c1ncc1c(=O)n(-c3cccs3)c(=O)n(C3CCCC3)c12
InChIInChI=1S/C21H19N3O3S/c1-27-16-9-4-8-14-18(16)22-12-15-19(14)23(13-6-2-3-7-13)21(26)24(20(15)25)17-10-5-11-28-17/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyWEWXZCSTWDNTEE-UHFFFAOYSA-N
XLogP3.89
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione?
The IUPAC name of 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione (CID 58329396) is 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione?
The canonical SMILES for 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione is COc1cccc2c1ncc1c(=O)n(-c3cccs3)c(=O)n(C3CCCC3)c12.
What is the InChIKey of 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione?
The InChIKey is WEWXZCSTWDNTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-27-16-9-4-8-14-18(16)22-12-15-19(14)23(13-6-2-3-7-13)21(26)24(20(15)25)17-10-5-11-28-17/h4-5,8-13H,2-3,6-7H2,1H3.
What are the key properties of 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione?
1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione has a molecular weight of 393.47 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-methoxy-3-thiophen-2-ylpyrimido[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 58329396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).