ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate

C24H21FN4O3S3 — CID 2374078

IUPACethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C24H21FN4O3S3/c1-3-32-22(31)16-13-19(15-9-5-4-6-10-15)34-21(16)27-20(30)14(2)33-24-29-28-23(35-24)26-18-12-8-7-11-17(18)25/h4-14H,3H2,1-2H3,(H,26,28)(H,27,30)/t14-/m0/s1
InChIKeyLIAHVEDCOCISIP-AWEZNQCLSA-N
MW528.66 g/mol
LogP6.45
Rot. Bonds9

About ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2374078) has the molecular formula C24H21FN4O3S3 and a molecular weight of 528.66 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2374078
Molecular FormulaC24H21FN4O3S3
Molecular Weight528.66 g/mol
Exact Mass528.08
IUPAC Nameethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C24H21FN4O3S3/c1-3-32-22(31)16-13-19(15-9-5-4-6-10-15)34-21(16)27-20(30)14(2)33-24-29-28-23(35-24)26-18-12-8-7-11-17(18)25/h4-14H,3H2,1-2H3,(H,26,28)(H,27,30)/t14-/m0/s1
InChIKeyLIAHVEDCOCISIP-AWEZNQCLSA-N
XLogP6.45
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-phenyl-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 42970053
ethyl 2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 16541593
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 2122094
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 8730858
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 55665150
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2534354
ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2406611
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2563484
ethyl 5-phenyl-2-[[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]amino]thiophene-3-carboxylate
CID 41351465
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate (CID 2374078) is ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nnc(Nc2ccccc2F)s1.
What is the InChIKey of ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is LIAHVEDCOCISIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21FN4O3S3/c1-3-32-22(31)16-13-19(15-9-5-4-6-10-15)34-21(16)27-20(30)14(2)33-24-29-28-23(35-24)26-18-12-8-7-11-17(18)25/h4-14H,3H2,1-2H3,(H,26,28)(H,27,30)/t14-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2374078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).