[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate

C21H20ClN3O3S — CID 75396246

IUPAC[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate
SMILESCCc1ccc(C(NC(=O)COC(=O)c2cnc(Cl)c(N)c2)c2cccs2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-2-13-5-7-14(8-6-13)19(17-4-3-9-29-17)25-18(26)12-28-21(27)15-10-16(23)20(22)24-11-15/h3-11,19H,2,12,23H2,1H3,(H,25,26)
InChIKeyXVSBHXLVVLKGSM-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.00
Rot. Bonds7

About [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate

[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate (PubChem CID 75396246) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate
PubChem CID75396246
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate
SMILESCCc1ccc(C(NC(=O)COC(=O)c2cnc(Cl)c(N)c2)c2cccs2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-2-13-5-7-14(8-6-13)19(17-4-3-9-29-17)25-18(26)12-28-21(27)15-10-16(23)20(22)24-11-15/h3-11,19H,2,12,23H2,1H3,(H,25,26)
InChIKeyXVSBHXLVVLKGSM-UHFFFAOYSA-N
XLogP4.00
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021492
N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(2-methylphenoxy)acetamide
CID 7669993
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate
CID 8806773
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 9013889
N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-phenylacetamide
CID 7669881
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019762
N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55394738
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 8540773
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021536

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate (CID 75396246) is [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate is CCc1ccc(C(NC(=O)COC(=O)c2cnc(Cl)c(N)c2)c2cccs2)cc1.
What is the InChIKey of [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate?
The InChIKey is XVSBHXLVVLKGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-2-13-5-7-14(8-6-13)19(17-4-3-9-29-17)25-18(26)12-28-21(27)15-10-16(23)20(22)24-11-15/h3-11,19H,2,12,23H2,1H3,(H,25,26).
What are the key properties of [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate?
[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate has a molecular weight of 429.93 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-amino-6-chloropyridine-3-carboxylate is sourced from PubChem (CID 75396246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).