[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate

C24H23NO4S — CID 9019787

IUPAC[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)COC(=O)c2ccc(C=O)cc2)s1
InChIInChI=1S/C24H23NO4S/c1-18-7-12-22(30-18)15-25(14-13-19-5-3-2-4-6-19)23(27)17-29-24(28)21-10-8-20(16-26)9-11-21/h2-12,16H,13-15,17H2,1H3
InChIKeyKXMKKLCYMSIODR-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.30
Rot. Bonds9

About [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate

[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 9019787) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate
PubChem CID9019787
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)COC(=O)c2ccc(C=O)cc2)s1
InChIInChI=1S/C24H23NO4S/c1-18-7-12-22(30-18)15-25(14-13-19-5-3-2-4-6-19)23(27)17-29-24(28)21-10-8-20(16-26)9-11-21/h2-12,16H,13-15,17H2,1H3
InChIKeyKXMKKLCYMSIODR-UHFFFAOYSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289566
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477900
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872740
4-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)pentanamide;hydrochloride
CID 120559324
4-amino-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide;hydrochloride
CID 120587303
2-(2-methyl-1,3-thiazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 134008275
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 2371757
N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119691858
N-(2-aminoethyl)-2-(5-methylthiophen-2-yl)-N-(2-phenylethyl)acetamide
CID 120884702
(2R)-2-(carbamoylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 94797374
(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 18286259
N-(2-aminoethyl)-2-(5-methylthiophen-2-yl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120884701

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate (CID 9019787) is [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate is Cc1ccc(CN(CCc2ccccc2)C(=O)COC(=O)c2ccc(C=O)cc2)s1.
What is the InChIKey of [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is KXMKKLCYMSIODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-18-7-12-22(30-18)15-25(14-13-19-5-3-2-4-6-19)23(27)17-29-24(28)21-10-8-20(16-26)9-11-21/h2-12,16H,13-15,17H2,1H3.
What are the key properties of [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate?
[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 421.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 9019787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).