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

C27H24N4O5S — CID 4176975

IUPACN-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C27H24N4O5S/c1-34-17-8-6-7-16(13-17)31-26(33)25-24(19-9-4-5-10-20(19)29-25)30-27(31)37-15-23(32)28-21-12-11-18(35-2)14-22(21)36-3/h4-14,29H,15H2,1-3H3,(H,28,32)
InChIKeyRIPLRKPHWBTAQC-UHFFFAOYSA-N
MW516.58 g/mol
LogP4.62
Rot. Bonds8

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

N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 4176975) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID4176975
Molecular FormulaC27H24N4O5S
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3c([nH]c4ccccc43)c2=O)c1
InChIInChI=1S/C27H24N4O5S/c1-34-17-8-6-7-16(13-17)31-26(33)25-24(19-9-4-5-10-20(19)29-25)30-27(31)37-15-23(32)28-21-12-11-18(35-2)14-22(21)36-3/h4-14,29H,15H2,1-3H3,(H,28,32)
InChIKeyRIPLRKPHWBTAQC-UHFFFAOYSA-N
XLogP4.62
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16816949
N-(2,3-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156133
N-(3-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816630
ethyl 4-[[2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4174476
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816950
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-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
N-naphthalen-1-yl-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2156004
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936244
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155991
N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936240
2-[[3-(3-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 5205111

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 4176975) is N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is COc1cccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3c([nH]c4ccccc43)c2=O)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is RIPLRKPHWBTAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c1-34-17-8-6-7-16(13-17)31-26(33)25-24(19-9-4-5-10-20(19)29-25)30-27(31)37-15-23(32)28-21-12-11-18(35-2)14-22(21)36-3/h4-14,29H,15H2,1-3H3,(H,28,32).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 516.58 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4176975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).