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

C24H15ClF2N4O2S — CID 4173785

IUPAC2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C24H15ClF2N4O2S/c25-13-4-3-5-15(10-13)31-23(33)22-21(16-6-1-2-7-18(16)29-22)30-24(31)34-12-20(32)28-19-9-8-14(26)11-17(19)27/h1-11,29H,12H2,(H,28,32)
InChIKeyGMJGPFASTJRTRY-UHFFFAOYSA-N
MW496.93 g/mol
LogP5.53
Rot. Bonds5

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

2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 4173785) has the molecular formula C24H15ClF2N4O2S and a molecular weight of 496.93 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
PubChem CID4173785
Molecular FormulaC24H15ClF2N4O2S
Molecular Weight496.93 g/mol
Exact Mass496.06
IUPAC Name2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C24H15ClF2N4O2S/c25-13-4-3-5-15(10-13)31-23(33)22-21(16-6-1-2-7-18(16)29-22)30-24(31)34-12-20(32)28-19-9-8-14(26)11-17(19)27/h1-11,29H,12H2,(H,28,32)
InChIKeyGMJGPFASTJRTRY-UHFFFAOYSA-N
XLogP5.53
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.93
LogP ≤ 55.53
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
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 5205111
N-(2-fluorophenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155988
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253
N-(4-chloro-2-fluorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500284
N-naphthalen-1-yl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2156004
N-(4-chlorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 5114685
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156311
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3622995
N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4176975
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155991
N-(2,4-difluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4673947

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 4173785) is 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is GMJGPFASTJRTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2N4O2S/c25-13-4-3-5-15(10-13)31-23(33)22-21(16-6-1-2-7-18(16)29-22)30-24(31)34-12-20(32)28-19-9-8-14(26)11-17(19)27/h1-11,29H,12H2,(H,28,32).
What are the key properties of 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 496.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 4173785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).