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

C24H16ClFN4O2S — CID 2156253

IUPACN-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H16ClFN4O2S/c25-14-5-9-16(10-6-14)27-20(31)13-33-24-29-21-18-3-1-2-4-19(18)28-22(21)23(32)30(24)17-11-7-15(26)8-12-17/h1-12,28H,13H2,(H,27,31)
InChIKeyNLHDCZXWGRWLQH-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.39
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 2156253) has the molecular formula C24H16ClFN4O2S and a molecular weight of 478.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID2156253
Molecular FormulaC24H16ClFN4O2S
Molecular Weight478.94 g/mol
Exact Mass478.07
IUPAC NameN-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H16ClFN4O2S/c25-14-5-9-16(10-6-14)27-20(31)13-33-24-29-21-18-3-1-2-4-19(18)28-22(21)23(32)30(24)17-11-7-15(26)8-12-17/h1-12,28H,13H2,(H,27,31)
InChIKeyNLHDCZXWGRWLQH-UHFFFAOYSA-N
XLogP5.39
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5056422
N-(4-chlorophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4137550
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-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156218
N-(4-chlorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5114685
N-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4184006
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4173785
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155988
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156311
N-(3,4-dichlorophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936195
2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5091256

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 2156253) is N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is NLHDCZXWGRWLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O2S/c25-14-5-9-16(10-6-14)27-20(31)13-33-24-29-21-18-3-1-2-4-19(18)28-22(21)23(32)30(24)17-11-7-15(26)8-12-17/h1-12,28H,13H2,(H,27,31).
What are the key properties of N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 478.94 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2156253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).