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

C18H12FN3O3S — CID 7501369

IUPAC2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F
InChIInChI=1S/C18H12FN3O3S/c19-11-6-2-4-8-13(11)22-17(25)16-15(21-18(22)26-9-14(23)24)10-5-1-3-7-12(10)20-16/h1-8,20H,9H2,(H,23,24)
InChIKeySDVYZBGNMTYSMO-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.18
Rot. Bonds4

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

2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid (PubChem CID 7501369) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
PubChem CID7501369
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F
InChIInChI=1S/C18H12FN3O3S/c19-11-6-2-4-8-13(11)22-17(25)16-15(21-18(22)26-9-14(23)24)10-5-1-3-7-12(10)20-16/h1-8,20H,9H2,(H,23,24)
InChIKeySDVYZBGNMTYSMO-UHFFFAOYSA-N
XLogP3.18
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-fluorophenyl)-2-(2-oxopropylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501370
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
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-(naphthalen-1-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936296
3-(2-fluorophenyl)-2-(2-methoxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501356
3-(2-fluorophenyl)-2-(2-piperidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7200136
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 27568050
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155988
methyl 5-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 16807916
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936133

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid (CID 7501369) is 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F.
What is the InChIKey of 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid?
The InChIKey is SDVYZBGNMTYSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c19-11-6-2-4-8-13(11)22-17(25)16-15(21-18(22)26-9-14(23)24)10-5-1-3-7-12(10)20-16/h1-8,20H,9H2,(H,23,24).
What are the key properties of 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid?
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid has a molecular weight of 369.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 7501369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).