ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate

C22H21NO3S2 — CID 18863094

IUPACethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C22H21NO3S2/c1-2-26-22(25)19-16(14-8-4-3-5-9-14)12-28-21(19)23-20(24)17-13-27-18-11-7-6-10-15(17)18/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,23,24)
InChIKeyPMNLGSQDXYINOQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.78
Rot. Bonds5

About ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate

ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate (PubChem CID 18863094) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
PubChem CID18863094
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC Nameethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C22H21NO3S2/c1-2-26-22(25)19-16(14-8-4-3-5-9-14)12-28-21(19)23-20(24)17-13-27-18-11-7-6-10-15(17)18/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,23,24)
InChIKeyPMNLGSQDXYINOQ-UHFFFAOYSA-N
XLogP5.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 4573257
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-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate
CID 15993280
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
CID 769095
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
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
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate
CID 6367851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate (CID 18863094) is ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1csc2c1CCCC2.
What is the InChIKey of ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate?
The InChIKey is PMNLGSQDXYINOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-2-26-22(25)19-16(14-8-4-3-5-9-14)12-28-21(19)23-20(24)17-13-27-18-11-7-6-10-15(17)18/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,23,24).
What are the key properties of ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate?
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 18863094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).