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

C23H20N6O3S2 — CID 43936248

IUPAC2-[[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
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)Nc2nnc(C)s2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C23H20N6O3S2/c1-12-8-9-17(32-3)16(10-12)29-21(31)20-19(14-6-4-5-7-15(14)24-20)26-23(29)33-11-18(30)25-22-28-27-13(2)34-22/h4-10,24H,11H2,1-3H3,(H,25,28,30)
InChIKeyZXHQRNQMEACPEG-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.07
Rot. Bonds6

About 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

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 (PubChem CID 43936248) has the molecular formula C23H20N6O3S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID43936248
Molecular FormulaC23H20N6O3S2
Molecular Weight492.59 g/mol
Exact Mass492.10
IUPAC Name2-[[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
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)Nc2nnc(C)s2)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C23H20N6O3S2/c1-12-8-9-17(32-3)16(10-12)29-21(31)20-19(14-6-4-5-7-15(14)24-20)26-23(29)33-11-18(30)25-22-28-27-13(2)34-22/h4-10,24H,11H2,1-3H3,(H,25,28,30)
InChIKeyZXHQRNQMEACPEG-UHFFFAOYSA-N
XLogP4.07
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936244
2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 22422439
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-[4-(trifluoromethyl)phenyl]acetamide
CID 16817083
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 16817085
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 3327180
2-benzylsulfanyl-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16817107
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
N-(3-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816630
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-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 43936213

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-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C)cc1-n1c(SCC(=O)Nc2nnc(C)s2)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-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ZXHQRNQMEACPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S2/c1-12-8-9-17(32-3)16(10-12)29-21(31)20-19(14-6-4-5-7-15(14)24-20)26-23(29)33-11-18(30)25-22-28-27-13(2)34-22/h4-10,24H,11H2,1-3H3,(H,25,28,30).
What are the key properties of 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?
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 has a molecular weight of 492.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 43936248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).