[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C20H17ClN3OS+ — CID 9051091

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESN#Cc1ccc(NC(=O)C[NH2+][C@H](c2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C20H16ClN3OS/c21-17-11-16(9-8-15(17)12-22)24-19(25)13-23-20(18-7-4-10-26-18)14-5-2-1-3-6-14/h1-11,20,23H,13H2,(H,24,25)/p+1/t20-/m1/s1
InChIKeyYZLGDQVDLVGFMX-HXUWFJFHSA-O
MW382.90 g/mol
LogP3.56
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9051091) has the molecular formula C20H17ClN3OS+ and a molecular weight of 382.90 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9051091
Molecular FormulaC20H17ClN3OS+
Molecular Weight382.90 g/mol
Exact Mass382.08
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESN#Cc1ccc(NC(=O)C[NH2+][C@H](c2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C20H16ClN3OS/c21-17-11-16(9-8-15(17)12-22)24-19(25)13-23-20(18-7-4-10-26-18)14-5-2-1-3-6-14/h1-11,20,23H,13H2,(H,24,25)/p+1/t20-/m1/s1
InChIKeyYZLGDQVDLVGFMX-HXUWFJFHSA-O
XLogP3.56
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051747
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9029961
[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9298013
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050445
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050758
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050750
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8997999

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 9051091) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is N#Cc1ccc(NC(=O)C[NH2+][C@H](c2ccccc2)c2cccs2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is YZLGDQVDLVGFMX-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H16ClN3OS/c21-17-11-16(9-8-15(17)12-22)24-19(25)13-23-20(18-7-4-10-26-18)14-5-2-1-3-6-14/h1-11,20,23H,13H2,(H,24,25)/p+1/t20-/m1/s1.
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 382.90 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9051091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).