methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid

C17H23N3O8S2 — CID 159560470

IUPACmethane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid
SMILESC.CS(=O)(=O)CCNCc1ccc(-c2ccc3nc[nH]c(=O)c3c2)o1.O=S(=O)(O)O
InChIInChI=1S/C16H17N3O4S.CH4.H2O4S/c1-24(21,22)7-6-17-9-12-3-5-15(23-12)11-2-4-14-13(8-11)16(20)19-10-18-14;;1-5(2,3)4/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,19,20);1H4;(H2,1,2,3,4)
InChIKeyDBDZWUQMNQJYKD-UHFFFAOYSA-N
MW461.52 g/mol
LogP1.30
Rot. Bonds6

About methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid

methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid (PubChem CID 159560470) has the molecular formula C17H23N3O8S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid.

Molecular Properties

Compound Namemethane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid
PubChem CID159560470
Molecular FormulaC17H23N3O8S2
Molecular Weight461.52 g/mol
Exact Mass461.09
IUPAC Namemethane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid
SMILESC.CS(=O)(=O)CCNCc1ccc(-c2ccc3nc[nH]c(=O)c3c2)o1.O=S(=O)(O)O
InChIInChI=1S/C16H17N3O4S.CH4.H2O4S/c1-24(21,22)7-6-17-9-12-3-5-15(23-12)11-2-4-14-13(8-11)16(20)19-10-18-14;;1-5(2,3)4/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,19,20);1H4;(H2,1,2,3,4)
InChIKeyDBDZWUQMNQJYKD-UHFFFAOYSA-N
XLogP1.30
TPSA179.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[(E)-prop-1-enyl]quinazolin-4-amine
CID 143782805
7-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-3H-quinazolin-4-one
CID 135925147
N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;N-[[5-(4-chloroquinazolin-6-yl)furan-2-yl]methyl]-2,2,2-trifluoro-N-(2-methylsulfonylethyl)acetamide;methane;4-methylbenzenesulfonic acid;2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[[5-(4-oxo-3H-quinazolin-6-yl)furan-2-yl]methyl]acetamide
CID 162166192
2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)
CID 175673715
methane;2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[[5-[4-(oxan-2-yloxy)quinazolin-6-yl]furan-2-yl]methyl]acetamide;2,2,2-trifluoro-N-(2-methylsulfonylethyl)-N-[[5-(4-oxo-3H-quinazolin-6-yl)furan-2-yl]methyl]acetamide
CID 158152840
N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine
CID 44532499
acetic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71584952
benzenesulfonic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71300928
bis(4-methylbenzenesulfonic acid);2-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 158505726
N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid
CID 162305385
N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 169222977
6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine
CID 172839407

Frequently Asked Questions

What is the IUPAC name of methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid?
The IUPAC name of methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid (CID 159560470) is methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid.
What is the SMILES notation for methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid?
The canonical SMILES for methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid is C.CS(=O)(=O)CCNCc1ccc(-c2ccc3nc[nH]c(=O)c3c2)o1.O=S(=O)(O)O.
What is the InChIKey of methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid?
The InChIKey is DBDZWUQMNQJYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S.CH4.H2O4S/c1-24(21,22)7-6-17-9-12-3-5-15(23-12)11-2-4-14-13(8-11)16(20)19-10-18-14;;1-5(2,3)4/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,19,20);1H4;(H2,1,2,3,4).
What are the key properties of methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid?
methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid has a molecular weight of 461.52 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-3H-quinazolin-4-one;sulfuric acid is sourced from PubChem (CID 159560470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).