[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C20H23N3O6S — CID 4969304

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2sccc2C(N)=O)C(C)C)cc1
InChIInChI=1S/C20H23N3O6S/c1-11(2)16(23-18(26)12-4-6-13(28-3)7-5-12)20(27)29-10-15(24)22-19-14(17(21)25)8-9-30-19/h4-9,11,16H,10H2,1-3H3,(H2,21,25)(H,22,24)(H,23,26)
InChIKeyQGAWZMSMLKWAED-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.79
Rot. Bonds9

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 4969304) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID4969304
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2sccc2C(N)=O)C(C)C)cc1
InChIInChI=1S/C20H23N3O6S/c1-11(2)16(23-18(26)12-4-6-13(28-3)7-5-12)20(27)29-10-15(24)22-19-14(17(21)25)8-9-30-19/h4-9,11,16H,10H2,1-3H3,(H2,21,25)(H,22,24)(H,23,26)
InChIKeyQGAWZMSMLKWAED-UHFFFAOYSA-N
XLogP1.79
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

2-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]thiophene-3-carboxamide
CID 2104820
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 2363992
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 2476663
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 4786402
Ethyl 5-ethyl-2-{[(2-methylphenoxy)acetyl]amino}-3-thiophenecarboxylate
CID 776596
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 2403831
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 2403834
[2-[Methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 2473672
Ethyl 4-(4-methoxyphenyl)-2-(oxolan-2-ylcarbonylamino)thiophene-3-carboxylate
CID 2791252
ethyl 4-(2-{[5-ethyl-3-(4-methoxybenzoyl)-2-thienyl]amino}-2-oxoethyl)tetrahydro-1(2H)-pyrazinecarboxylate
CID 2814378
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
CID 3905587
N-{3-[(2,6-dimethyl-4-morpholinyl)methyl]-4,5-dimethyl-2-thienyl}-4-methoxybenzamide
CID 4108282

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 4969304) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2sccc2C(N)=O)C(C)C)cc1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is QGAWZMSMLKWAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-11(2)16(23-18(26)12-4-6-13(28-3)7-5-12)20(27)29-10-15(24)22-19-14(17(21)25)8-9-30-19/h4-9,11,16H,10H2,1-3H3,(H2,21,25)(H,22,24)(H,23,26).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 433.49 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 4969304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).