3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one

C14H12FN3OS — CID 163349959

IUPAC3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one
SMILESCn1c2ccc(F)cc2c2[nH]c(=S)n(C3CC3)c(=O)c21
InChIInChI=1S/C14H12FN3OS/c1-17-10-5-2-7(15)6-9(10)11-12(17)13(19)18(8-3-4-8)14(20)16-11/h2,5-6,8H,3-4H2,1H3,(H,16,20)
InChIKeyQLQMKQIUDIYWAT-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.02
Rot. Bonds1

About 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one

3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one (PubChem CID 163349959) has the molecular formula C14H12FN3OS and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one
PubChem CID163349959
Molecular FormulaC14H12FN3OS
Molecular Weight289.33 g/mol
Exact Mass289.07
IUPAC Name3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one
SMILESCn1c2ccc(F)cc2c2[nH]c(=S)n(C3CC3)c(=O)c21
InChIInChI=1S/C14H12FN3OS/c1-17-10-5-2-7(15)6-9(10)11-12(17)13(19)18(8-3-4-8)14(20)16-11/h2,5-6,8H,3-4H2,1H3,(H,16,20)
InChIKeyQLQMKQIUDIYWAT-UHFFFAOYSA-N
XLogP3.02
TPSA42.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.02
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 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one (CID 163349959) is 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one is Cn1c2ccc(F)cc2c2[nH]c(=S)n(C3CC3)c(=O)c21.
What is the InChIKey of 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one?
The InChIKey is QLQMKQIUDIYWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-17-10-5-2-7(15)6-9(10)11-12(17)13(19)18(8-3-4-8)14(20)16-11/h2,5-6,8H,3-4H2,1H3,(H,16,20).
What are the key properties of 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one?
3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one has a molecular weight of 289.33 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 163349959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).