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

C26H30N4O3S — CID 92666888

IUPAC5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)N[C@H](C)CCc4ccccc4)c(=S)[nH]c3c2c1
InChIInChI=1S/C26H30N4O3S/c1-17(11-12-18-8-4-3-5-9-18)27-22(31)10-6-7-15-30-25(32)24-23(29-26(30)34)20-16-19(33-2)13-14-21(20)28-24/h3-5,8-9,13-14,16-17,28H,6-7,10-12,15H2,1-2H3,(H,27,31)(H,29,34)/t17-/m1/s1
InChIKeyOVIXORZEOKWERS-QGZVFWFLSA-N
MW478.62 g/mol
LogP4.86
Rot. Bonds10

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

5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide (PubChem CID 92666888) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide.

Molecular Properties

Compound Name5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide
PubChem CID92666888
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCCC(=O)N[C@H](C)CCc4ccccc4)c(=S)[nH]c3c2c1
InChIInChI=1S/C26H30N4O3S/c1-17(11-12-18-8-4-3-5-9-18)27-22(31)10-6-7-15-30-25(32)24-23(29-26(30)34)20-16-19(33-2)13-14-21(20)28-24/h3-5,8-9,13-14,16-17,28H,6-7,10-12,15H2,1-2H3,(H,27,31)(H,29,34)/t17-/m1/s1
InChIKeyOVIXORZEOKWERS-QGZVFWFLSA-N
XLogP4.86
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.86
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'}

Analyze 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide with MolForge

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Related Compounds

3-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92666823
N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 2135080
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-[(4-chlorophenyl)methyl]-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258040
N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258025
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
N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide
CID 126458339
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-[3-(trifluoromethyl)phenyl]pentanamide
CID 46258021
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
8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 46257701

Frequently Asked Questions

What is the IUPAC name of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide?
The IUPAC name of 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) is 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide.
What is the SMILES notation for 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide?
The canonical SMILES for 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide is COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N[C@H](C)CCc4ccccc4)c(=S)[nH]c3c2c1.
What is the InChIKey of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide?
The InChIKey is OVIXORZEOKWERS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-17(11-12-18-8-4-3-5-9-18)27-22(31)10-6-7-15-30-25(32)24-23(29-26(30)34)20-16-19(33-2)13-14-21(20)28-24/h3-5,8-9,13-14,16-17,28H,6-7,10-12,15H2,1-2H3,(H,27,31)(H,29,34)/t17-/m1/s1.
What are the key properties of 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide?
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide has a molecular weight of 478.62 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide is sourced from PubChem (CID 92666888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).