ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate

C24H25NO3S2 — CID 4573257

IUPACethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1csc2c1CCC(CC)C2
InChIInChI=1S/C24H25NO3S2/c1-3-15-10-11-17-19(14-29-20(17)12-15)22(26)25-23-21(24(27)28-4-2)18(13-30-23)16-8-6-5-7-9-16/h5-9,13-15H,3-4,10-12H2,1-2H3,(H,25,26)
InChIKeyVYCYTMZWFIKVRX-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.42
Rot. Bonds6

About ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 4573257) has the molecular formula C24H25NO3S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID4573257
Molecular FormulaC24H25NO3S2
Molecular Weight439.60 g/mol
Exact Mass439.13
IUPAC Nameethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1csc2c1CCC(CC)C2
InChIInChI=1S/C24H25NO3S2/c1-3-15-10-11-17-19(14-29-20(17)12-15)22(26)25-23-21(24(27)28-4-2)18(13-30-23)16-8-6-5-7-9-16/h5-9,13-15H,3-4,10-12H2,1-2H3,(H,25,26)
InChIKeyVYCYTMZWFIKVRX-UHFFFAOYSA-N
XLogP6.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 3478717
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
CID 18863094
ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3585031
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate
CID 15993280
ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19722631
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[(2,2-diphenylacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3459399
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate (CID 4573257) is ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1csc2c1CCC(CC)C2.
What is the InChIKey of ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is VYCYTMZWFIKVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S2/c1-3-15-10-11-17-19(14-29-20(17)12-15)22(26)25-23-21(24(27)28-4-2)18(13-30-23)16-8-6-5-7-9-16/h5-9,13-15H,3-4,10-12H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4573257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).