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

C24H26N4O3S — CID 46258010

IUPAC4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide
SMILESCOc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCCC(C)C)cc4)c(=S)[nH]c3c2c1
InChIInChI=1S/C24H26N4O3S/c1-14(2)10-11-25-22(29)16-6-4-15(5-7-16)13-28-23(30)21-20(27-24(28)32)18-12-17(31-3)8-9-19(18)26-21/h4-9,12,14,26H,10-11,13H2,1-3H3,(H,25,29)(H,27,32)
InChIKeyIVCKABFXHNLBGH-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.37
Rot. Bonds7

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

4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide (PubChem CID 46258010) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide
PubChem CID46258010
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide
SMILESCOc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCCC(C)C)cc4)c(=S)[nH]c3c2c1
InChIInChI=1S/C24H26N4O3S/c1-14(2)10-11-25-22(29)16-6-4-15(5-7-16)13-28-23(30)21-20(27-24(28)32)18-12-17(31-3)8-9-19(18)26-21/h4-9,12,14,26H,10-11,13H2,1-3H3,(H,25,29)(H,27,32)
InChIKeyIVCKABFXHNLBGH-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide
CID 46257694
N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide
CID 126458339
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
N-[(4-chlorophenyl)methyl]-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258040
N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 2135080
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
3-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92666823
2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46258092
5-methoxy-3-methyl-N-(3-methylbutyl)-1H-indole-2-carboxamide
CID 113204847
N-(2-acetamidoethyl)-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide
CID 4648575
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766

Frequently Asked Questions

What is the IUPAC name of 4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide (CID 46258010) is 4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide is COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCCC(C)C)cc4)c(=S)[nH]c3c2c1.
What is the InChIKey of 4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide?
The InChIKey is IVCKABFXHNLBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-14(2)10-11-25-22(29)16-6-4-15(5-7-16)13-28-23(30)21-20(27-24(28)32)18-12-17(31-3)8-9-19(18)26-21/h4-9,12,14,26H,10-11,13H2,1-3H3,(H,25,29)(H,27,32).
What are the key properties of 4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide?
4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide has a molecular weight of 450.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 46258010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).