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

C21H28N4O3S — CID 50834645

IUPACN-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)NC(C)(C)C)nc2c3cc(OC)ccc3n(C)c2c1=O
InChIInChI=1S/C21H28N4O3S/c1-7-10-25-19(27)18-17(14-11-13(28-6)8-9-15(14)24(18)5)22-20(25)29-12-16(26)23-21(2,3)4/h8-9,11H,7,10,12H2,1-6H3,(H,23,26)
InChIKeySKVVIJGIJUCPSX-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.31
Rot. Bonds6

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

N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide (PubChem CID 50834645) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
PubChem CID50834645
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)NC(C)(C)C)nc2c3cc(OC)ccc3n(C)c2c1=O
InChIInChI=1S/C21H28N4O3S/c1-7-10-25-19(27)18-17(14-11-13(28-6)8-9-15(14)24(18)5)22-20(25)29-12-16(26)23-21(2,3)4/h8-9,11H,7,10,12H2,1-6H3,(H,23,26)
InChIKeySKVVIJGIJUCPSX-UHFFFAOYSA-N
XLogP3.31
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 50834568
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
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
CID 50834492
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
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819755
N-tert-butyl-2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylacetamide
CID 7797003
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-tert-butylacetamide
CID 2499094
N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
N-tert-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 47046624

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide (CID 50834645) is N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)NC(C)(C)C)nc2c3cc(OC)ccc3n(C)c2c1=O.
What is the InChIKey of N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
The InChIKey is SKVVIJGIJUCPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-7-10-25-19(27)18-17(14-11-13(28-6)8-9-15(14)24(18)5)22-20(25)29-12-16(26)23-21(2,3)4/h8-9,11H,7,10,12H2,1-6H3,(H,23,26).
What are the key properties of N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
N-tert-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 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide is sourced from PubChem (CID 50834645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).