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

C24H17FN4O2S — CID 2155988

IUPACN-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C24H17FN4O2S/c25-17-11-5-7-13-19(17)26-20(30)14-32-24-28-21-16-10-4-6-12-18(16)27-22(21)23(31)29(24)15-8-2-1-3-9-15/h1-13,27H,14H2,(H,26,30)
InChIKeyMIFVXQPNBOEGAU-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.74
Rot. Bonds5

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

N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide (PubChem CID 2155988) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
PubChem CID2155988
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC NameN-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C24H17FN4O2S/c25-17-11-5-7-13-19(17)26-20(30)14-32-24-28-21-16-10-4-6-12-18(16)27-22(21)23(31)29(24)15-8-2-1-3-9-15/h1-13,27H,14H2,(H,26,30)
InChIKeyMIFVXQPNBOEGAU-UHFFFAOYSA-N
XLogP4.74
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
N-naphthalen-1-yl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2156004
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155991
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4173785
N-(2,5-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155992
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253
N-cyclopentyl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 71681800
N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156133
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156311
N-(4-fluorophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156326
N-(2-fluorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 20967201

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide (CID 2155988) is N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
The InChIKey is MIFVXQPNBOEGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-17-11-5-7-13-19(17)26-20(30)14-32-24-28-21-16-10-4-6-12-18(16)27-22(21)23(31)29(24)15-8-2-1-3-9-15/h1-13,27H,14H2,(H,26,30).
What are the key properties of N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide has a molecular weight of 444.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2155988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).