2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C25H26N4O4S — CID 41106036

IUPAC2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)NC[C@@H]2CCCO2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C25H26N4O4S/c1-15-9-10-20(32-2)19(12-15)29-24(31)23-22(17-7-3-4-8-18(17)27-23)28-25(29)34-14-21(30)26-13-16-6-5-11-33-16/h3-4,7-10,12,16,27H,5-6,11,13-14H2,1-2H3,(H,26,30)/t16-/m0/s1
InChIKeyHJAVDTFFHRPLSV-INIZCTEOSA-N
MW478.57 g/mol
LogP3.57
Rot. Bonds7

About 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 41106036) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID41106036
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)NC[C@@H]2CCCO2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C25H26N4O4S/c1-15-9-10-20(32-2)19(12-15)29-24(31)23-22(17-7-3-4-8-18(17)27-23)28-25(29)34-14-21(30)26-13-16-6-5-11-33-16/h3-4,7-10,12,16,27H,5-6,11,13-14H2,1-2H3,(H,26,30)/t16-/m0/s1
InChIKeyHJAVDTFFHRPLSV-INIZCTEOSA-N
XLogP3.57
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16807914
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-ethoxyphenyl)-2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16817075
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43936248
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16817083
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816656
2-[(4-bromophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936437
2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936439
2-[(2,4-dichlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936442
2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936213
N-cyclopentyl-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816457
2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 7501381

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 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) is 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc(C)cc1-n1c(SCC(=O)NC[C@@H]2CCCO2)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is HJAVDTFFHRPLSV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-15-9-10-20(32-2)19(12-15)29-24(31)23-22(17-7-3-4-8-18(17)27-23)28-25(29)34-14-21(30)26-13-16-6-5-11-33-16/h3-4,7-10,12,16,27H,5-6,11,13-14H2,1-2H3,(H,26,30)/t16-/m0/s1.
What are the key properties of 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 478.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 41106036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).