3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

C27H18FN3OS — CID 43936296

IUPAC3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2cccc3ccccc23)n1-c1ccccc1F
InChIInChI=1S/C27H18FN3OS/c28-21-13-4-6-15-23(21)31-26(32)25-24(20-12-3-5-14-22(20)29-25)30-27(31)33-16-18-10-7-9-17-8-1-2-11-19(17)18/h1-15,29H,16H2
InChIKeyFYSQIACOPXADAW-UHFFFAOYSA-N
MW451.53 g/mol
LogP6.45
Rot. Bonds4

About 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one

3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 43936296) has the molecular formula C27H18FN3OS and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID43936296
Molecular FormulaC27H18FN3OS
Molecular Weight451.53 g/mol
Exact Mass451.12
IUPAC Name3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESO=c1c2[nH]c3ccccc3c2nc(SCc2cccc3ccccc23)n1-c1ccccc1F
InChIInChI=1S/C27H18FN3OS/c28-21-13-4-6-15-23(21)31-26(32)25-24(20-12-3-5-14-22(20)29-25)30-27(31)33-16-18-10-7-9-17-8-1-2-11-19(17)18/h1-15,29H,16H2
InChIKeyFYSQIACOPXADAW-UHFFFAOYSA-N
XLogP6.45
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369
3-(2-fluorophenyl)-2-(2-oxopropylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501370
3-(2,3-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 43936369
3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501356
2-[(2-fluorophenyl)methylsulfanyl]-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5114679
3-(2-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816507
3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7200136
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 16816581
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 16816502
methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 16807916
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4286542

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one (CID 43936296) is 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is O=c1c2[nH]c3ccccc3c2nc(SCc2cccc3ccccc23)n1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is FYSQIACOPXADAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3OS/c28-21-13-4-6-15-23(21)31-26(32)25-24(20-12-3-5-14-22(20)29-25)30-27(31)33-16-18-10-7-9-17-8-1-2-11-19(17)18/h1-15,29H,16H2.
What are the key properties of 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one?
3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 451.53 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 43936296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).