butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate

C20H19NO3S2 — CID 6006047

IUPACbutyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2ccccc12
InChIInChI=1S/C20H19NO3S2/c1-2-3-12-24-20(23)18-15-8-4-5-9-16(15)26-19(18)21-17(22)11-10-14-7-6-13-25-14/h4-11,13H,2-3,12H2,1H3,(H,21,22)/b11-10+
InChIKeyAIJCVMVYLNBMFK-ZHACJKMWSA-N
MW385.51 g/mol
LogP5.57
Rot. Bonds7

About butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate

butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 6006047) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID6006047
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Namebutyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2ccccc12
InChIInChI=1S/C20H19NO3S2/c1-2-3-12-24-20(23)18-15-8-4-5-9-16(15)26-19(18)21-17(22)11-10-14-7-6-13-25-14/h4-11,13H,2-3,12H2,1H3,(H,21,22)/b11-10+
InChIKeyAIJCVMVYLNBMFK-ZHACJKMWSA-N
XLogP5.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 5083814
butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 4175884
butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6258611
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
propyl 2-(3-thiophen-2-ylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3660007
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate (CID 6006047) is butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2ccccc12.
What is the InChIKey of butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is AIJCVMVYLNBMFK-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-2-3-12-24-20(23)18-15-8-4-5-9-16(15)26-19(18)21-17(22)11-10-14-7-6-13-25-14/h4-11,13H,2-3,12H2,1H3,(H,21,22)/b11-10+.
What are the key properties of butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate?
butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6006047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).