N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C27H22N4O5S — CID 16816656

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C27H22N4O5S/c1-34-20-9-5-4-8-19(20)31-26(33)25-24(17-6-2-3-7-18(17)29-25)30-27(31)37-14-23(32)28-13-16-10-11-21-22(12-16)36-15-35-21/h2-12,29H,13-15H2,1H3,(H,28,32)
InChIKeyBIQKCZDGGNIUMF-UHFFFAOYSA-N
MW514.56 g/mol
LogP4.01
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 16816656) has the molecular formula C27H22N4O5S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID16816656
Molecular FormulaC27H22N4O5S
Molecular Weight514.56 g/mol
Exact Mass514.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C27H22N4O5S/c1-34-20-9-5-4-8-19(20)31-26(33)25-24(17-6-2-3-7-18(17)29-25)30-27(31)37-14-23(32)28-13-16-10-11-21-22(12-16)36-15-35-21/h2-12,29H,13-15H2,1H3,(H,28,32)
InChIKeyBIQKCZDGGNIUMF-UHFFFAOYSA-N
XLogP4.01
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 7501381
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate
CID 7501392
N-(3-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816630
2-ethylsulfanyl-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501374
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 16816644
N-(1,3-benzodioxol-5-yl)-2-[[3-(3,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 2156067
2-(2-methoxyethylsulfanyl)-3-(2-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501379
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
N-benzyl-2-[[3-(2,3-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816801
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41106036
3-(2-methoxyphenyl)-2-(2-pyrrolidin-1-ylethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501386

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 16816656) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is BIQKCZDGGNIUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S/c1-34-20-9-5-4-8-19(20)31-26(33)25-24(17-6-2-3-7-18(17)29-25)30-27(31)37-14-23(32)28-13-16-10-11-21-22(12-16)36-15-35-21/h2-12,29H,13-15H2,1H3,(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 514.56 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16816656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).