7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid

C15H17NO6S — CID 129286728

IUPAC7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid
SMILESCc1c(CC(=O)C(C)C)c(=O)oc2cc(N)c(S(=O)(=O)O)cc12
InChIInChI=1S/C15H17NO6S/c1-7(2)12(17)4-10-8(3)9-5-14(23(19,20)21)11(16)6-13(9)22-15(10)18/h5-7H,4,16H2,1-3H3,(H,19,20,21)
InChIKeyMHTJQLNCLPXIQW-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.70
Rot. Bonds4

About 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid

7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid (PubChem CID 129286728) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid.

Molecular Properties

Compound Name7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid
PubChem CID129286728
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid
SMILESCc1c(CC(=O)C(C)C)c(=O)oc2cc(N)c(S(=O)(=O)O)cc12
InChIInChI=1S/C15H17NO6S/c1-7(2)12(17)4-10-8(3)9-5-14(23(19,20)21)11(16)6-13(9)22-15(10)18/h5-7H,4,16H2,1-3H3,(H,19,20,21)
InChIKeyMHTJQLNCLPXIQW-UHFFFAOYSA-N
XLogP1.70
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 122423687
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
3,6-diethyl-7-hydroxy-4-methylchromen-2-one
CID 5348013
7-amino-6-chloro-4-(hydroxymethyl)-3-methylchromen-2-one
CID 141271593
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid?
The IUPAC name of 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid (CID 129286728) is 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid.
What is the SMILES notation for 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid?
The canonical SMILES for 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid is Cc1c(CC(=O)C(C)C)c(=O)oc2cc(N)c(S(=O)(=O)O)cc12.
What is the InChIKey of 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid?
The InChIKey is MHTJQLNCLPXIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-7(2)12(17)4-10-8(3)9-5-14(23(19,20)21)11(16)6-13(9)22-15(10)18/h5-7H,4,16H2,1-3H3,(H,19,20,21).
What are the key properties of 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid?
7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid has a molecular weight of 339.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-methyl-3-(3-methyl-2-oxobutyl)-2-oxochromene-6-sulfonic acid is sourced from PubChem (CID 129286728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).