2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

C18H23N3O4S2 — CID 4008054

IUPAC2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C18H23N3O4S2/c1-2-3-9-21-17(23)14-6-4-5-7-15(14)20-18(21)26-11-16(22)19-13-8-10-27(24,25)12-13/h4-7,13H,2-3,8-12H2,1H3,(H,19,22)
InChIKeyBNYPRNSOTXGIOD-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.59
Rot. Bonds7

About 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4008054) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4008054
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C18H23N3O4S2/c1-2-3-9-21-17(23)14-6-4-5-7-15(14)20-18(21)26-11-16(22)19-13-8-10-27(24,25)12-13/h4-7,13H,2-3,8-12H2,1H3,(H,19,22)
InChIKeyBNYPRNSOTXGIOD-UHFFFAOYSA-N
XLogP1.59
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4008054) is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is CCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is BNYPRNSOTXGIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-2-3-9-21-17(23)14-6-4-5-7-15(14)20-18(21)26-11-16(22)19-13-8-10-27(24,25)12-13/h4-7,13H,2-3,8-12H2,1H3,(H,19,22).
What are the key properties of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 409.53 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4008054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).