N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C25H15ClF4N4O2S — CID 43936133

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H15ClF4N4O2S/c26-15-10-9-13(25(28,29)30)11-18(15)31-20(35)12-37-24-33-21-14-5-1-3-7-17(14)32-22(21)23(36)34(24)19-8-4-2-6-16(19)27/h1-11,32H,12H2,(H,31,35)
InChIKeyLUBMFHPLYHDUMV-UHFFFAOYSA-N
MW546.93 g/mol
LogP6.41
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 43936133) has the molecular formula C25H15ClF4N4O2S and a molecular weight of 546.93 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID43936133
Molecular FormulaC25H15ClF4N4O2S
Molecular Weight546.93 g/mol
Exact Mass546.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H15ClF4N4O2S/c26-15-10-9-13(25(28,29)30)11-18(15)31-20(35)12-37-24-33-21-14-5-1-3-7-17(14)32-22(21)23(36)34(24)19-8-4-2-6-16(19)27/h1-11,32H,12H2,(H,31,35)
InChIKeyLUBMFHPLYHDUMV-UHFFFAOYSA-N
XLogP6.41
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5114685
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2642674
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155988
3-(2-fluorophenyl)-2-(2-oxopropylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501370
N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6410307
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4173785
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16817083
N-(2,4-dimethylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816429
2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816768
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 43936133) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is LUBMFHPLYHDUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF4N4O2S/c26-15-10-9-13(25(28,29)30)11-18(15)31-20(35)12-37-24-33-21-14-5-1-3-7-17(14)32-22(21)23(36)34(24)19-8-4-2-6-16(19)27/h1-11,32H,12H2,(H,31,35).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 546.93 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43936133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).