N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide

C19H16N4O2S — CID 46395684

IUPACN-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C19H16N4O2S/c1-25-13-8-6-12(7-9-13)22-16(24)10-26-19-18-17(20-11-21-19)14-4-2-3-5-15(14)23-18/h2-9,11,23H,10H2,1H3,(H,22,24)
InChIKeyWHTBOJSUPLDPQF-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.85
Rot. Bonds5

About N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide

N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide (PubChem CID 46395684) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
PubChem CID46395684
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC NameN-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C19H16N4O2S/c1-25-13-8-6-12(7-9-13)22-16(24)10-26-19-18-17(20-11-21-19)14-4-2-3-5-15(14)23-18/h2-9,11,23H,10H2,1H3,(H,22,24)
InChIKeyWHTBOJSUPLDPQF-UHFFFAOYSA-N
XLogP3.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395698
N-(3-chlorophenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395689
N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395708
N-(4-fluorophenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395820
N-(4-fluorophenyl)-2-[[7-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 53131795
N-(2,4-dimethoxyphenyl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 50840325
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46395892
N-(2,3-dihydro-1H-inden-5-yl)-2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395934
2-[[2,5-bis(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 15990329
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46395875

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide (CID 46395684) is N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide is COc1ccc(NC(=O)CSc2ncnc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?
The InChIKey is WHTBOJSUPLDPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-25-13-8-6-12(7-9-13)22-16(24)10-26-19-18-17(20-11-21-19)14-4-2-3-5-15(14)23-18/h2-9,11,23H,10H2,1H3,(H,22,24).
What are the key properties of N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide has a molecular weight of 364.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide is sourced from PubChem (CID 46395684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).