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

C21H28N4O3S — CID 92896963

IUPACN-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)N[C@@H](C)CC)nc2c3cc(OC)ccc3n(C)c2c1=O
InChIInChI=1S/C21H28N4O3S/c1-6-10-25-20(27)19-18(15-11-14(28-5)8-9-16(15)24(19)4)23-21(25)29-12-17(26)22-13(3)7-2/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,22,26)/t13-/m0/s1
InChIKeyVHINLZOXHPFUPE-ZDUSSCGKSA-N
MW416.55 g/mol
LogP3.31
Rot. Bonds8

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

N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide (PubChem CID 92896963) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
PubChem CID92896963
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)N[C@@H](C)CC)nc2c3cc(OC)ccc3n(C)c2c1=O
InChIInChI=1S/C21H28N4O3S/c1-6-10-25-20(27)19-18(15-11-14(28-5)8-9-16(15)24(19)4)23-21(25)29-12-17(26)22-13(3)7-2/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,22,26)/t13-/m0/s1
InChIKeyVHINLZOXHPFUPE-ZDUSSCGKSA-N
XLogP3.31
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
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-tert-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 50834645
N-butyl-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide
CID 50834568
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-[(2S)-butan-2-yl]-2-(4-methoxy-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7692924
N-[(2R)-butan-2-yl]-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 92899090
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5323217
2-(2-amino-5-methoxyphenyl)sulfanyl-N-butan-2-ylacetamide
CID 79518792

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide (CID 92896963) is N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)N[C@@H](C)CC)nc2c3cc(OC)ccc3n(C)c2c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
The InChIKey is VHINLZOXHPFUPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-6-10-25-20(27)19-18(15-11-14(28-5)8-9-16(15)24(19)4)23-21(25)29-12-17(26)22-13(3)7-2/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,22,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide?
N-[(2S)-butan-2-yl]-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, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-(8-methoxy-5-methyl-4-oxo-3-propylpyrimido[5,4-b]indol-2-yl)sulfanylacetamide is sourced from PubChem (CID 92896963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).