N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide

C19H16N4OS2 — CID 46395698

IUPACN-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2ncnc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C19H16N4OS2/c1-25-13-6-4-5-12(9-13)22-16(24)10-26-19-18-17(20-11-21-19)14-7-2-3-8-15(14)23-18/h2-9,11,23H,10H2,1H3,(H,22,24)
InChIKeyPRJQBVOBRGQKNJ-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.56
Rot. Bonds5

About N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide

N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide (PubChem CID 46395698) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
PubChem CID46395698
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC NameN-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2ncnc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C19H16N4OS2/c1-25-13-6-4-5-12(9-13)22-16(24)10-26-19-18-17(20-11-21-19)14-7-2-3-8-15(14)23-18/h2-9,11,23H,10H2,1H3,(H,22,24)
InChIKeyPRJQBVOBRGQKNJ-UHFFFAOYSA-N
XLogP4.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395689
N-(4-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395684
N-(4-fluorophenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395820
N-(5-chloro-2-methoxyphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395708
N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395816
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46395875
N-(4-methoxyphenyl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395755
N-(2,3-dihydro-1H-inden-5-yl)-2-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395806
N-(3-methylphenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 53011904
2-[(7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46395892
N-(3-fluorophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362322
ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284635

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide (CID 46395698) is N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide is CSc1cccc(NC(=O)CSc2ncnc3c2[nH]c2ccccc23)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?
The InChIKey is PRJQBVOBRGQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c1-25-13-6-4-5-12(9-13)22-16(24)10-26-19-18-17(20-11-21-19)14-7-2-3-8-15(14)23-18/h2-9,11,23H,10H2,1H3,(H,22,24).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide?
N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide has a molecular weight of 380.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide is sourced from PubChem (CID 46395698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).