[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium

C21H23ClN3OS+ — CID 9136200

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCCc1ccc([C@@H]([NH2+]CC(=O)Nc2cccnc2Cl)c2cccs2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-2-5-15-8-10-16(11-9-15)20(18-7-4-13-27-18)24-14-19(26)25-17-6-3-12-23-21(17)22/h3-4,6-13,20,24H,2,5,14H2,1H3,(H,25,26)/p+1/t20-/m1/s1
InChIKeyGBHNDDMSIKAWGE-HXUWFJFHSA-O
MW400.96 g/mol
LogP4.04
Rot. Bonds8

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9136200) has the molecular formula C21H23ClN3OS+ and a molecular weight of 400.96 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9136200
Molecular FormulaC21H23ClN3OS+
Molecular Weight400.96 g/mol
Exact Mass400.12
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCCc1ccc([C@@H]([NH2+]CC(=O)Nc2cccnc2Cl)c2cccs2)cc1
InChIInChI=1S/C21H22ClN3OS/c1-2-5-15-8-10-16(11-9-15)20(18-7-4-13-27-18)24-14-19(26)25-17-6-3-12-23-21(17)22/h3-4,6-13,20,24H,2,5,14H2,1H3,(H,25,26)/p+1/t20-/m1/s1
InChIKeyGBHNDDMSIKAWGE-HXUWFJFHSA-O
XLogP4.04
TPSA58.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050750
[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
N-(2-chloro-3-pyridinyl)-2-[[(1R)-2-methyl-1-(4-propylphenyl)propyl]amino]acetamide
CID 8970430
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 9397823
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136398
[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710771
[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8993631
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769527
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136272
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136328

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium (CID 9136200) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium is CCCc1ccc([C@@H]([NH2+]CC(=O)Nc2cccnc2Cl)c2cccs2)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is GBHNDDMSIKAWGE-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H22ClN3OS/c1-2-5-15-8-10-16(11-9-15)20(18-7-4-13-27-18)24-14-19(26)25-17-6-3-12-23-21(17)22/h3-4,6-13,20,24H,2,5,14H2,1H3,(H,25,26)/p+1/t20-/m1/s1.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 400.96 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9136200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).