benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate

C25H18FN3O3S — CID 16816581

IUPACbenzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)OCc1ccccc1
InChIInChI=1S/C25H18FN3O3S/c26-18-11-5-7-13-20(18)29-24(31)23-22(17-10-4-6-12-19(17)27-23)28-25(29)33-15-21(30)32-14-16-8-2-1-3-9-16/h1-13,27H,14-15H2
InChIKeyDTYCTFNQEJJPSE-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.84
Rot. Bonds6

About benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate

benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate (PubChem CID 16816581) has the molecular formula C25H18FN3O3S and a molecular weight of 459.50 g/mol. Its IUPAC name is benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
PubChem CID16816581
Molecular FormulaC25H18FN3O3S
Molecular Weight459.50 g/mol
Exact Mass459.11
IUPAC Namebenzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)OCc1ccccc1
InChIInChI=1S/C25H18FN3O3S/c26-18-11-5-7-13-20(18)29-24(31)23-22(17-10-4-6-12-19(17)27-23)28-25(29)33-15-21(30)32-14-16-8-2-1-3-9-16/h1-13,27H,14-15H2
InChIKeyDTYCTFNQEJJPSE-UHFFFAOYSA-N
XLogP4.84
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 16816502
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-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816589
3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501356
3-(2-fluorophenyl)-2-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936296
methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 16807916
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 7501381
3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7200136
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155988
N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816801

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate (CID 16816581) is benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
The InChIKey is DTYCTFNQEJJPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3S/c26-18-11-5-7-13-20(18)29-24(31)23-22(17-10-4-6-12-19(17)27-23)28-25(29)33-15-21(30)32-14-16-8-2-1-3-9-16/h1-13,27H,14-15H2.
What are the key properties of benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate?
benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate has a molecular weight of 459.50 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 16816581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).