[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate

C24H26N2O3S — CID 9289566

IUPAC[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)COC(=O)c2ccc(C)c(N)c2)s1
InChIInChI=1S/C24H26N2O3S/c1-17-8-10-20(14-22(17)25)24(28)29-16-23(27)26(15-21-11-9-18(2)30-21)13-12-19-6-4-3-5-7-19/h3-11,14H,12-13,15-16,25H2,1-2H3
InChIKeyKFNYNNLRASTBIM-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.38
Rot. Bonds8

About [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate

[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate (PubChem CID 9289566) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
PubChem CID9289566
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)COC(=O)c2ccc(C)c(N)c2)s1
InChIInChI=1S/C24H26N2O3S/c1-17-8-10-20(14-22(17)25)24(28)29-16-23(27)26(15-21-11-9-18(2)30-21)13-12-19-6-4-3-5-7-19/h3-11,14H,12-13,15-16,25H2,1-2H3
InChIKeyKFNYNNLRASTBIM-UHFFFAOYSA-N
XLogP4.38
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 9019787
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289469
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-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477900
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872740
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
CID 18206620
2-(2-methyl-1,3-thiazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 134008275
N-(2-aminoethyl)-2-(5-methylthiophen-2-yl)-N-(2-phenylethyl)acetamide
CID 120884702
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 2371757
(2R)-2-(carbamoylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 94797374
3-cyano-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)benzamide
CID 7995051

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate (CID 9289566) is [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate is Cc1ccc(CN(CCc2ccccc2)C(=O)COC(=O)c2ccc(C)c(N)c2)s1.
What is the InChIKey of [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The InChIKey is KFNYNNLRASTBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-17-8-10-20(14-22(17)25)24(28)29-16-23(27)26(15-21-11-9-18(2)30-21)13-12-19-6-4-3-5-7-19/h3-11,14H,12-13,15-16,25H2,1-2H3.
What are the key properties of [2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate?
[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate has a molecular weight of 422.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 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] 3-amino-4-methylbenzoate is sourced from PubChem (CID 9289566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).