6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide

C20H26N4O5S2 — CID 45353177

IUPAC6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C20H26N4O5S2/c21-17(25)8-2-1-5-10-24-19(27)15-6-3-4-7-16(15)23-20(24)30-12-18(26)22-14-9-11-31(28,29)13-14/h3-4,6-7,14H,1-2,5,8-13H2,(H2,21,25)(H,22,26)
InChIKeyGRXWFNDSNHFPJU-UHFFFAOYSA-N
MW466.59 g/mol
LogP0.84
Rot. Bonds10

About 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide

6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide (PubChem CID 45353177) has the molecular formula C20H26N4O5S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
PubChem CID45353177
Molecular FormulaC20H26N4O5S2
Molecular Weight466.59 g/mol
Exact Mass466.13
IUPAC Name6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C20H26N4O5S2/c21-17(25)8-2-1-5-10-24-19(27)15-6-3-4-7-16(15)23-20(24)30-12-18(26)22-14-9-11-31(28,29)13-14/h3-4,6-7,14H,1-2,5,8-13H2,(H2,21,25)(H,22,26)
InChIKeyGRXWFNDSNHFPJU-UHFFFAOYSA-N
XLogP0.84
TPSA141.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360660
methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate
CID 8736897
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41152972
N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40575918
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3491073
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 7838123
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152891
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41136330
6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427442
tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55473137
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The IUPAC name of 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide (CID 45353177) is 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide.
What is the SMILES notation for 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The canonical SMILES for 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide is NC(=O)CCCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O.
What is the InChIKey of 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The InChIKey is GRXWFNDSNHFPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S2/c21-17(25)8-2-1-5-10-24-19(27)15-6-3-4-7-16(15)23-20(24)30-12-18(26)22-14-9-11-31(28,29)13-14/h3-4,6-7,14H,1-2,5,8-13H2,(H2,21,25)(H,22,26).
What are the key properties of 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide has a molecular weight of 466.59 g/mol, XLogP of 0.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide is sourced from PubChem (CID 45353177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).