[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium

C15H13Cl2FN3OS+ — CID 9377850

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2FN3OS/c1-8(10-4-13(18)12(17)5-11(10)16)20-7-14(22)21-15-9(6-19)2-3-23-15/h2-5,8,20H,7H2,1H3,(H,21,22)/p+1/t8-/m0/s1
InChIKeyLVTMMUXJFVLLKX-QMMMGPOBSA-O
MW373.26 g/mol
LogP3.33
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium (PubChem CID 9377850) has the molecular formula C15H13Cl2FN3OS+ and a molecular weight of 373.26 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
PubChem CID9377850
Molecular FormulaC15H13Cl2FN3OS+
Molecular Weight373.26 g/mol
Exact Mass372.01
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2FN3OS/c1-8(10-4-13(18)12(17)5-11(10)16)20-7-14(22)21-15-9(6-19)2-3-23-15/h2-5,8,20H,7H2,1H3,(H,21,22)/p+1/t8-/m0/s1
InChIKeyLVTMMUXJFVLLKX-QMMMGPOBSA-O
XLogP3.33
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377129
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919655
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
CID 9377834
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9368769
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9377468
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 8834270
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
CID 8639847
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8710709
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9377247
N-(2-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377512
2-chloro-N-(3-cyanothiophen-2-yl)benzamide
CID 2105085

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium (CID 9377850) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?
The InChIKey is LVTMMUXJFVLLKX-QMMMGPOBSA-O. The full InChI is InChI=1S/C15H12Cl2FN3OS/c1-8(10-4-13(18)12(17)5-11(10)16)20-7-14(22)21-15-9(6-19)2-3-23-15/h2-5,8,20H,7H2,1H3,(H,21,22)/p+1/t8-/m0/s1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium has a molecular weight of 373.26 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium is sourced from PubChem (CID 9377850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).