[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C18H17ClN3OS+ — CID 9050750

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)Nc1cccnc1Cl
InChIInChI=1S/C18H16ClN3OS/c19-18-14(8-4-10-20-18)22-16(23)12-21-17(15-9-5-11-24-15)13-6-2-1-3-7-13/h1-11,17,21H,12H2,(H,22,23)/p+1/t17-/m1/s1
InChIKeyWZHQNHOQGJQBAV-QGZVFWFLSA-O
MW358.87 g/mol
LogP3.09
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9050750) has the molecular formula C18H17ClN3OS+ and a molecular weight of 358.87 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9050750
Molecular FormulaC18H17ClN3OS+
Molecular Weight358.87 g/mol
Exact Mass358.08
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)Nc1cccnc1Cl
InChIInChI=1S/C18H16ClN3OS/c19-18-14(8-4-10-20-18)22-16(23)12-21-17(15-9-5-11-24-15)13-6-2-1-3-7-13/h1-11,17,21H,12H2,(H,22,23)/p+1/t17-/m1/s1
InChIKeyWZHQNHOQGJQBAV-QGZVFWFLSA-O
XLogP3.09
TPSA58.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.09
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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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136200
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050758
[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 9397823
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050445
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051091
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710340
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 9050750) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is O=C(C[NH2+][C@H](c1ccccc1)c1cccs1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is WZHQNHOQGJQBAV-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H16ClN3OS/c19-18-14(8-4-10-20-18)22-16(23)12-21-17(15-9-5-11-24-15)13-6-2-1-3-7-13/h1-11,17,21H,12H2,(H,22,23)/p+1/t17-/m1/s1.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 358.87 g/mol, XLogP of 3.09, 6 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)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9050750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).