2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide

C18H20N4O3S — CID 16817146

IUPAC2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
SMILESCCn1c(SC(C(C)=O)C(=O)N(C)C)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C18H20N4O3S/c1-5-22-16(24)14-13(11-8-6-7-9-12(11)19-14)20-18(22)26-15(10(2)23)17(25)21(3)4/h6-9,15,19H,5H2,1-4H3
InChIKeyIAZSOJZTSFKOFI-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.04
Rot. Bonds5

About 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide

2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide (PubChem CID 16817146) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

Compound Name2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
PubChem CID16817146
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
SMILESCCn1c(SC(C(C)=O)C(=O)N(C)C)nc2c([nH]c3ccccc32)c1=O
InChIInChI=1S/C18H20N4O3S/c1-5-22-16(24)14-13(11-8-6-7-9-12(11)19-14)20-18(22)26-15(10(2)23)17(25)21(3)4/h6-9,15,19H,5H2,1-4H3
InChIKeyIAZSOJZTSFKOFI-UHFFFAOYSA-N
XLogP2.04
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide with MolForge

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Related Compounds

ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501551
(2S)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]butanoic acid
CID 7501562
ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate
CID 7501644
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate
CID 7501544
3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501565
3-[[3-(2-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]pentane-2,4-dione
CID 16816693
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 4126170
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 7501653

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The IUPAC name of 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide (CID 16817146) is 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide.
What is the SMILES notation for 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The canonical SMILES for 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide is CCn1c(SC(C(C)=O)C(=O)N(C)C)nc2c([nH]c3ccccc32)c1=O.
What is the InChIKey of 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide?
The InChIKey is IAZSOJZTSFKOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-5-22-16(24)14-13(11-8-6-7-9-12(11)19-14)20-18(22)26-15(10(2)23)17(25)21(3)4/h6-9,15,19H,5H2,1-4H3.
What are the key properties of 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide?
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide has a molecular weight of 372.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 16817146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).