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

C20H18N4O3S — CID 126458339

IUPACN-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide
SMILESCOc1ccc2[nH]c3c(=O)n(CC(=O)NCc4ccccc4)c(=S)[nH]c3c2c1
InChIInChI=1S/C20H18N4O3S/c1-27-13-7-8-15-14(9-13)17-18(22-15)19(26)24(20(28)23-17)11-16(25)21-10-12-5-3-2-4-6-12/h2-9,22H,10-11H2,1H3,(H,21,25)(H,23,28)
InChIKeyOYQTWLPTXPDJKY-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.87
Rot. Bonds5

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

N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide (PubChem CID 126458339) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide
PubChem CID126458339
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide
SMILESCOc1ccc2[nH]c3c(=O)n(CC(=O)NCc4ccccc4)c(=S)[nH]c3c2c1
InChIInChI=1S/C20H18N4O3S/c1-27-13-7-8-15-14(9-13)17-18(22-15)19(26)24(20(28)23-17)11-16(25)21-10-12-5-3-2-4-6-12/h2-9,22H,10-11H2,1H3,(H,21,25)(H,23,28)
InChIKeyOYQTWLPTXPDJKY-UHFFFAOYSA-N
XLogP2.87
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.87
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

2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46258092
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
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
N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 2135080
methyl 3-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27444871
N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258025
4-[(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)methyl]-N-(3-methylbutyl)benzamide
CID 46258010
6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide
CID 46257694
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 46258021

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide?
The IUPAC name of N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide (CID 126458339) is N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide?
The canonical SMILES for N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide is COc1ccc2[nH]c3c(=O)n(CC(=O)NCc4ccccc4)c(=S)[nH]c3c2c1.
What is the InChIKey of N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide?
The InChIKey is OYQTWLPTXPDJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-27-13-7-8-15-14(9-13)17-18(22-15)19(26)24(20(28)23-17)11-16(25)21-10-12-5-3-2-4-6-12/h2-9,22H,10-11H2,1H3,(H,21,25)(H,23,28).
What are the key properties of N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide?
N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide has a molecular weight of 394.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)acetamide is sourced from PubChem (CID 126458339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).