methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate

C20H17NO3S — CID 11405439

IUPACmethyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C=C(\C)c1ccc2ccsc2c1
InChIInChI=1S/C20H17NO3S/c1-13(15-8-7-14-9-10-25-18(14)12-15)11-19(22)21-17-6-4-3-5-16(17)20(23)24-2/h3-12H,1-2H3,(H,21,22)/b13-11+
InChIKeyHMKFWQVOIGVLMS-ACCUITESSA-N
MW351.43 g/mol
LogP4.73
Rot. Bonds4

About methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate

methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate (PubChem CID 11405439) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate
PubChem CID11405439
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namemethyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C=C(\C)c1ccc2ccsc2c1
InChIInChI=1S/C20H17NO3S/c1-13(15-8-7-14-9-10-25-18(14)12-15)11-19(22)21-17-6-4-3-5-16(17)20(23)24-2/h3-12H,1-2H3,(H,21,22)/b13-11+
InChIKeyHMKFWQVOIGVLMS-ACCUITESSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(1-benzothiophen-5-yl)but-2-enoylamino]benzoate
CID 73462090
methyl 2-[[(Z)-3-(1-benzothiophen-5-yl)but-2-enoyl]amino]benzoate
CID 18761651
2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid
CID 10269392
methyl 3-chloro-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
CID 22724804
methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
CID 31511788
methyl 4-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
CID 22724700
2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
CID 68881859
methyl 2-[[(2E)-2-hydroxyiminoacetyl]amino]benzoate
CID 6904179
methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate
CID 142040543
methyl 4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoate
CID 70170797
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-(naphthalene-2-carbonylamino)thiophene-3-carboxylate
CID 7166904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate (CID 11405439) is methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C=C(\C)c1ccc2ccsc2c1.
What is the InChIKey of methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate?
The InChIKey is HMKFWQVOIGVLMS-ACCUITESSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-13(15-8-7-14-9-10-25-18(14)12-15)11-19(22)21-17-6-4-3-5-16(17)20(23)24-2/h3-12H,1-2H3,(H,21,22)/b13-11+.
What are the key properties of methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate?
methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate has a molecular weight of 351.43 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]benzoate is sourced from PubChem (CID 11405439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).