(7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate

C24H25NO7S — CID 45351454

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCc1cccc(C(=O)NC(CCS(C)(=O)=O)C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1
InChIInChI=1S/C24H25NO7S/c1-15-5-4-6-17(11-15)23(27)25-20(9-10-33(3,29)30)24(28)31-14-18-13-22(26)32-21-12-16(2)7-8-19(18)21/h4-8,11-13,20H,9-10,14H2,1-3H3,(H,25,27)
InChIKeyQLONIFVJEMWTCO-UHFFFAOYSA-N
MW471.53 g/mol
LogP2.69
Rot. Bonds8

About (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate

(7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate (PubChem CID 45351454) has the molecular formula C24H25NO7S and a molecular weight of 471.53 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate
PubChem CID45351454
Molecular FormulaC24H25NO7S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCc1cccc(C(=O)NC(CCS(C)(=O)=O)C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1
InChIInChI=1S/C24H25NO7S/c1-15-5-4-6-17(11-15)23(27)25-20(9-10-33(3,29)30)24(28)31-14-18-13-22(26)32-21-12-16(2)7-8-19(18)21/h4-8,11-13,20H,9-10,14H2,1-3H3,(H,25,27)
InChIKeyQLONIFVJEMWTCO-UHFFFAOYSA-N
XLogP2.69
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4001367
(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2129098
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(7-methyl-2-oxochromen-4-yl)methyl 2-(3-acetylphenoxy)acetate
CID 7902974
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 55884948
(7-methyl-2-oxochromen-4-yl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 30112317
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 41148930

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate (CID 45351454) is (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate is Cc1cccc(C(=O)NC(CCS(C)(=O)=O)C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate?
The InChIKey is QLONIFVJEMWTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7S/c1-15-5-4-6-17(11-15)23(27)25-20(9-10-33(3,29)30)24(28)31-14-18-13-22(26)32-21-12-16(2)7-8-19(18)21/h4-8,11-13,20H,9-10,14H2,1-3H3,(H,25,27).
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate has a molecular weight of 471.53 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 45351454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).