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

C26H20Cl2N4O4S — CID 43936240

IUPACN-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc3c([nH]c4ccccc43)c2=O)cc1OC
InChIInChI=1S/C26H20Cl2N4O4S/c1-35-20-10-8-15(12-21(20)36-2)32-25(34)24-23(16-5-3-4-6-19(16)30-24)31-26(32)37-13-22(33)29-14-7-9-17(27)18(28)11-14/h3-12,30H,13H2,1-2H3,(H,29,33)
InChIKeyGXXSZNHXMLUCHS-UHFFFAOYSA-N
MW555.44 g/mol
LogP5.92
Rot. Bonds7

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

N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 43936240) has the molecular formula C26H20Cl2N4O4S and a molecular weight of 555.44 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID43936240
Molecular FormulaC26H20Cl2N4O4S
Molecular Weight555.44 g/mol
Exact Mass554.06
IUPAC NameN-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc3c([nH]c4ccccc43)c2=O)cc1OC
InChIInChI=1S/C26H20Cl2N4O4S/c1-35-20-10-8-15(12-21(20)36-2)32-25(34)24-23(16-5-3-4-6-19(16)30-24)31-26(32)37-13-22(33)29-14-7-9-17(27)18(28)11-14/h3-12,30H,13H2,1-2H3,(H,29,33)
InChIKeyGXXSZNHXMLUCHS-UHFFFAOYSA-N
XLogP5.92
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16816950
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-dichlorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936419
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-chlorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156311
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936236
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156253
N-(3-chloro-4-fluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538606
N-(3-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816630
3-(3,4-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 16816946
N-(2,4-dimethoxyphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 4176975

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 43936240) is N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc3c([nH]c4ccccc43)c2=O)cc1OC.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is GXXSZNHXMLUCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O4S/c1-35-20-10-8-15(12-21(20)36-2)32-25(34)24-23(16-5-3-4-6-19(16)30-24)31-26(32)37-13-22(33)29-14-7-9-17(27)18(28)11-14/h3-12,30H,13H2,1-2H3,(H,29,33).
What are the key properties of N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 555.44 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43936240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).