ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

C25H24N4O3S3 — CID 2406611

IUPACethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C25H24N4O3S3/c1-4-32-23(31)19-13-20(17-8-6-5-7-9-17)34-22(19)27-21(30)14-33-25-29-28-24(35-25)26-18-11-10-15(2)16(3)12-18/h5-13H,4,14H2,1-3H3,(H,26,28)(H,27,30)
InChIKeyXBVDAZXGDBLGAD-UHFFFAOYSA-N
MW524.69 g/mol
LogP6.53
Rot. Bonds9

About ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2406611) has the molecular formula C25H24N4O3S3 and a molecular weight of 524.69 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2406611
Molecular FormulaC25H24N4O3S3
Molecular Weight524.69 g/mol
Exact Mass524.10
IUPAC Nameethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C25H24N4O3S3/c1-4-32-23(31)19-13-20(17-8-6-5-7-9-17)34-22(19)27-21(30)14-33-25-29-28-24(35-25)26-18-11-10-15(2)16(3)12-18/h5-13H,4,14H2,1-3H3,(H,26,28)(H,27,30)
InChIKeyXBVDAZXGDBLGAD-UHFFFAOYSA-N
XLogP6.53
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2603814
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2584672
N-(3,5-dimethoxyphenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23881198
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 23884854
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 7504335
ethyl 2-[[(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2374078
N-[2-(difluoromethoxy)phenyl]-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2405006
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 23876822
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2406611) is ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(Nc2ccc(C)c(C)c2)s1.
What is the InChIKey of ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is XBVDAZXGDBLGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S3/c1-4-32-23(31)19-13-20(17-8-6-5-7-9-17)34-22(19)27-21(30)14-33-25-29-28-24(35-25)26-18-11-10-15(2)16(3)12-18/h5-13H,4,14H2,1-3H3,(H,26,28)(H,27,30).
What are the key properties of ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 524.69 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2406611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).