[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium

C23H25F2N2OS+ — CID 8996595

IUPAC[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
SMILESCC[C@@H](C)c1ccc([C@H]([NH2+]CC(=O)Nc2c(F)cccc2F)c2cccs2)cc1
InChIInChI=1S/C23H24F2N2OS/c1-3-15(2)16-9-11-17(12-10-16)22(20-8-5-13-29-20)26-14-21(28)27-23-18(24)6-4-7-19(23)25/h4-13,15,22,26H,3,14H2,1-2H3,(H,27,28)/p+1/t15-,22+/m1/s1
InChIKeyRDFNFUSRDGCRMJ-QRQCRPRQSA-O
MW415.53 g/mol
LogP4.83
Rot. Bonds8

About [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium

[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium (PubChem CID 8996595) has the molecular formula C23H25F2N2OS+ and a molecular weight of 415.53 g/mol. Its IUPAC name is [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
PubChem CID8996595
Molecular FormulaC23H25F2N2OS+
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
SMILESCC[C@@H](C)c1ccc([C@H]([NH2+]CC(=O)Nc2c(F)cccc2F)c2cccs2)cc1
InChIInChI=1S/C23H24F2N2OS/c1-3-15(2)16-9-11-17(12-10-16)22(20-8-5-13-29-20)26-14-21(28)27-23-18(24)6-4-7-19(23)25/h4-13,15,22,26H,3,14H2,1-2H3,(H,27,28)/p+1/t15-,22+/m1/s1
InChIKeyRDFNFUSRDGCRMJ-QRQCRPRQSA-O
XLogP4.83
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996903
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium
CID 8996722
[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052012
[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998040
[2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998234
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8769170
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998302
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050758
[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8719937

Frequently Asked Questions

What is the IUPAC name of [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium (CID 8996595) is [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium is CC[C@@H](C)c1ccc([C@H]([NH2+]CC(=O)Nc2c(F)cccc2F)c2cccs2)cc1.
What is the InChIKey of [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium?
The InChIKey is RDFNFUSRDGCRMJ-QRQCRPRQSA-O. The full InChI is InChI=1S/C23H24F2N2OS/c1-3-15(2)16-9-11-17(12-10-16)22(20-8-5-13-29-20)26-14-21(28)27-23-18(24)6-4-7-19(23)25/h4-13,15,22,26H,3,14H2,1-2H3,(H,27,28)/p+1/t15-,22+/m1/s1.
What are the key properties of [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium?
[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium has a molecular weight of 415.53 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8996595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).