N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide

C20H19N3O4S — CID 2572553

IUPACN-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide
SMILESC=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O
InChIInChI=1S/C20H19N3O4S/c1-3-10-23-19(26)15-6-4-5-7-16(15)22-20(23)28-12-17(25)18-9-8-14(27-18)11-21-13(2)24/h3-9H,1,10-12H2,2H3,(H,21,24)
InChIKeyZFYLDOKYLSEXRA-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.79
Rot. Bonds8

About N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide

N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide (PubChem CID 2572553) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide
PubChem CID2572553
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide
SMILESC=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O
InChIInChI=1S/C20H19N3O4S/c1-3-10-23-19(26)15-6-4-5-7-16(15)22-20(23)28-12-17(25)18-9-8-14(27-18)11-21-13(2)24/h3-9H,1,10-12H2,2H3,(H,21,24)
InChIKeyZFYLDOKYLSEXRA-UHFFFAOYSA-N
XLogP2.79
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-(3-Methyl-1-(Methylamino)-1-Oxobutan-2-Yl)-5-(4-(((4-Oxo-4,5,6,7-Tetrahydro-3h-Cyclopenta[d]pyrimidin-2-Yl)thio)methyl)phenyl)furan-2-Carboxamide
CID 137348731
(S)-N-(3-Methyl-1-(Methylamino)-1-Oxobutan-2-Yl)-5-(4-(((4-Oxo-4,5,6,7-Tetrahydro-3h-Cyclopenta[d]pyrimidin-2-Yl)thio)methyl)phenyl)furan-2-Carboxamide
CID 137348732
N-(4-oxo-4H-3,1-benzothiazin-2-yl)-2-furamide
CID 2810063
2-Allylsulfanyl-3-furan-2-ylmethyl-3H-quinazolin-4-one
CID 331177
3-amino-2-{[2-(5-methyl-2-furyl)-2-oxoethyl]thio}-4(3H)-quinazolinone
CID 713202
7-methyl-5-(5-methyl-2-furyl)-N-(2-methylphenyl)-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 2939982
Ethyl [(3-{6-[(2-furylmethyl)amino]-6-oxohexyl}-4-oxo-3,4-dihydroquinazolin-2-yl)thio]acetate
CID 3245433
N-Furan-2-ylmethyl-2-(4-oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 644437
Furan-2-carboxylic acid {3-[2-(3-butyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetylamino]-4-methyl-phenyl}-amide
CID 651051
N-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide
CID 651650
N-[2-methoxy-4-[[2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-1-oxoethyl]amino]phenyl]-2-furancarboxamide
CID 652419
2-Benzylsulfanyl-3-furan-2-ylmethyl-3H-quinazolin-4-one
CID 652975

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide (CID 2572553) is N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide is C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O.
What is the InChIKey of N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide?
The InChIKey is ZFYLDOKYLSEXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-10-23-19(26)15-6-4-5-7-16(15)22-20(23)28-12-17(25)18-9-8-14(27-18)11-21-13(2)24/h3-9H,1,10-12H2,2H3,(H,21,24).
What are the key properties of N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide?
N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 2572553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).