N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide

C21H28N4O3S — CID 50834568

IUPACN-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1CCC
InChIInChI=1S/C21H28N4O3S/c1-5-7-10-22-17(26)13-29-21-23-18-15-12-14(28-4)8-9-16(15)24(3)19(18)20(27)25(21)11-6-2/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,22,26)
InChIKeyHYQGODPREGVOHI-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.32
Rot. Bonds9

About N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide

N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide (PubChem CID 50834568) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
PubChem CID50834568
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1CCC
InChIInChI=1S/C21H28N4O3S/c1-5-7-10-22-17(26)13-29-21-23-18-15-12-14(28-4)8-9-16(15)24(3)19(18)20(27)25(21)11-6-2/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,22,26)
InChIKeyHYQGODPREGVOHI-UHFFFAOYSA-N
XLogP3.32
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 50834645
N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 92896963
8-methoxy-5-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-propylpyrimido[5,4-b]indol-4-one
CID 50834515
2-(3-benzyl-8-methoxy-5-methyl-4-oxopyrimido[5,4-b]indol-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 22423832
N-butyl-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819790
N-butyl-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 7738113
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819755
N-butyl-2-[[5-[(4-methoxyphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50771070
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
CID 50834492
N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921917
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16832612
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
CID 50834580

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
The IUPAC name of N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide (CID 50834568) is N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
The canonical SMILES for N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide is CCCCNC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1CCC.
What is the InChIKey of N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
The InChIKey is HYQGODPREGVOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-5-7-10-22-17(26)13-29-21-23-18-15-12-14(28-4)8-9-16(15)24(3)19(18)20(27)25(21)11-6-2/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,22,26).
What are the key properties of N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide has a molecular weight of 416.55 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide is sourced from PubChem (CID 50834568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).