2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C20H23N3O3S — CID 135405419

IUPAC2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H23N3O3S/c1-3-4-10-27-20-22-18-17(19(25)23-20)16(14-9-8-11(2)26-14)15-12(21-18)6-5-7-13(15)24/h8-9,16H,3-7,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyLXTAWSHQLVFYPU-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.13
Rot. Bonds5

About 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405419) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405419
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C20H23N3O3S/c1-3-4-10-27-20-22-18-17(19(25)23-20)16(14-9-8-11(2)26-14)15-12(21-18)6-5-7-13(15)24/h8-9,16H,3-7,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyLXTAWSHQLVFYPU-UHFFFAOYSA-N
XLogP4.13
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135405419) is 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is LXTAWSHQLVFYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-4-10-27-20-22-18-17(19(25)23-20)16(14-9-8-11(2)26-14)15-12(21-18)6-5-7-13(15)24/h8-9,16H,3-7,10H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 385.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).