N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

C17H17N3O5S — CID 7735859

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESCN(C(=O)Cn1cnc2c(oc3ccccc32)c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N3O5S/c1-19(11-6-7-26(23,24)9-11)14(21)8-20-10-18-15-12-4-2-3-5-13(12)25-16(15)17(20)22/h2-5,10-11H,6-9H2,1H3/t11-/m0/s1
InChIKeyZCTVFHKAJWWJIE-NSHDSACASA-N
MW375.41 g/mol
LogP0.79
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 7735859) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID7735859
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESCN(C(=O)Cn1cnc2c(oc3ccccc32)c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H17N3O5S/c1-19(11-6-7-26(23,24)9-11)14(21)8-20-10-18-15-12-4-2-3-5-13(12)25-16(15)17(20)22/h2-5,10-11H,6-9H2,1H3/t11-/m0/s1
InChIKeyZCTVFHKAJWWJIE-NSHDSACASA-N
XLogP0.79
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119443323
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386172
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119375446
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 18152364
3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119545425
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7629893
3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119541004
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide;hydrochloride
CID 119457982
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 84993885
N-(cyclohexylcarbamoyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808344
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119452558

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (CID 7735859) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is CN(C(=O)Cn1cnc2c(oc3ccccc32)c1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is ZCTVFHKAJWWJIE-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-19(11-6-7-26(23,24)9-11)14(21)8-20-10-18-15-12-4-2-3-5-13(12)25-16(15)17(20)22/h2-5,10-11H,6-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 375.41 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 7735859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).