(5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium

C15H17ClFN2OS+ — CID 9357564

IUPAC(5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)[NH+](C)Cc1ccc(Cl)s1
InChIInChI=1S/C15H16ClFN2OS/c1-10(19(2)9-13-7-8-14(16)21-13)15(20)18-12-5-3-11(17)4-6-12/h3-8,10H,9H2,1-2H3,(H,18,20)/p+1/t10-/m1/s1
InChIKeyRCMLSGHPWLLFTD-SNVBAGLBSA-O
MW327.83 g/mol
LogP2.58
Rot. Bonds5

About (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium

(5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 9357564) has the molecular formula C15H17ClFN2OS+ and a molecular weight of 327.83 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID9357564
Molecular FormulaC15H17ClFN2OS+
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)[NH+](C)Cc1ccc(Cl)s1
InChIInChI=1S/C15H16ClFN2OS/c1-10(19(2)9-13-7-8-14(16)21-13)15(20)18-12-5-3-11(17)4-6-12/h3-8,10H,9H2,1-2H3,(H,18,20)/p+1/t10-/m1/s1
InChIKeyRCMLSGHPWLLFTD-SNVBAGLBSA-O
XLogP2.58
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9357554
(5-chlorothiophen-2-yl)methyl-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-prop-2-enylazanium
CID 8773773
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516814
2-chloro-N-(4-fluorophenyl)propanamide
CID 532266
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2549849
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-[(2-fluorophenyl)methyl]-methylazanium
CID 8517771
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516849
[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787108
(4-chlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
CID 2657461
benzyl-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274622
benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium (CID 9357564) is (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium is C[C@H](C(=O)Nc1ccc(F)cc1)[NH+](C)Cc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is RCMLSGHPWLLFTD-SNVBAGLBSA-O. The full InChI is InChI=1S/C15H16ClFN2OS/c1-10(19(2)9-13-7-8-14(16)21-13)15(20)18-12-5-3-11(17)4-6-12/h3-8,10H,9H2,1-2H3,(H,18,20)/p+1/t10-/m1/s1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium?
(5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 327.83 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9357564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).