methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate

C24H25NO3S — CID 18663456

IUPACmethyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate
SMILESCOC(=O)C(C)(Cc1ccc(-c2ccsc2)cc1)NC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C24H25NO3S/c1-16-11-17(2)13-21(12-16)22(26)25-24(3,23(27)28-4)14-18-5-7-19(8-6-18)20-9-10-29-15-20/h5-13,15H,14H2,1-4H3,(H,25,26)
InChIKeyREIMFTFJNRCKJR-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.94
Rot. Bonds6

About methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate

methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate (PubChem CID 18663456) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate
PubChem CID18663456
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Namemethyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate
SMILESCOC(=O)C(C)(Cc1ccc(-c2ccsc2)cc1)NC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C24H25NO3S/c1-16-11-17(2)13-21(12-16)22(26)25-24(3,23(27)28-4)14-18-5-7-19(8-6-18)20-9-10-29-15-20/h5-13,15H,14H2,1-4H3,(H,25,26)
InChIKeyREIMFTFJNRCKJR-UHFFFAOYSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate?
The IUPAC name of methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate (CID 18663456) is methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate.
What is the SMILES notation for methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate?
The canonical SMILES for methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate is COC(=O)C(C)(Cc1ccc(-c2ccsc2)cc1)NC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate?
The InChIKey is REIMFTFJNRCKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-16-11-17(2)13-21(12-16)22(26)25-24(3,23(27)28-4)14-18-5-7-19(8-6-18)20-9-10-29-15-20/h5-13,15H,14H2,1-4H3,(H,25,26).
What are the key properties of methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate?
methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate has a molecular weight of 407.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethylbenzoyl)amino]-2-methyl-3-(4-thiophen-3-ylphenyl)propanoate is sourced from PubChem (CID 18663456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).