N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide

C24H26N4O3S — CID 46258025

IUPACN-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4cc(C)cc(C)c4)c(=S)[nH]c3c2c1
InChIInChI=1S/C24H26N4O3S/c1-14-10-15(2)12-16(11-14)25-20(29)6-4-5-9-28-23(30)22-21(27-24(28)32)18-13-17(31-3)7-8-19(18)26-22/h7-8,10-13,26H,4-6,9H2,1-3H3,(H,25,29)(H,27,32)
InChIKeyTWHDIUZVCIGRHU-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.97
Rot. Bonds7

About N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide

N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide (PubChem CID 46258025) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
PubChem CID46258025
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4cc(C)cc(C)c4)c(=S)[nH]c3c2c1
InChIInChI=1S/C24H26N4O3S/c1-14-10-15(2)12-16(11-14)25-20(29)6-4-5-9-28-23(30)22-21(27-24(28)32)18-13-17(31-3)7-8-19(18)26-22/h7-8,10-13,26H,4-6,9H2,1-3H3,(H,25,29)(H,27,32)
InChIKeyTWHDIUZVCIGRHU-UHFFFAOYSA-N
XLogP4.97
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 46258021
N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 2135080
N-[(4-chlorophenyl)methyl]-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258040
6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide
CID 46257694
3-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 46257854
N-[(4-chlorophenyl)methyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 46257878
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide
CID 92666888
N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 92666840
N-[(1S)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 92666839
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 92666890
3-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92666823
8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 46258078

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide (CID 46258025) is N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide is COc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4cc(C)cc(C)c4)c(=S)[nH]c3c2c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide?
The InChIKey is TWHDIUZVCIGRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-14-10-15(2)12-16(11-14)25-20(29)6-4-5-9-28-23(30)22-21(27-24(28)32)18-13-17(31-3)7-8-19(18)26-22/h7-8,10-13,26H,4-6,9H2,1-3H3,(H,25,29)(H,27,32).
What are the key properties of N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide?
N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide has a molecular weight of 450.56 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide is sourced from PubChem (CID 46258025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).