ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H18BrN3O6S — CID 21382068

IUPACethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc([N+](=O)[O-])cc(Br)c2O)sc2c1CCCC2
InChIInChI=1S/C21H18BrN3O6S/c1-2-31-21(28)17-14-5-3-4-6-16(14)32-20(17)24-19(27)12(10-23)7-11-8-13(25(29)30)9-15(22)18(11)26/h7-9,26H,2-6H2,1H3,(H,24,27)/b12-7+
InChIKeyZLAYAZHBMNNFME-KPKJPENVSA-N
MW520.36 g/mol
LogP4.73
Rot. Bonds6

About ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 21382068) has the molecular formula C21H18BrN3O6S and a molecular weight of 520.36 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID21382068
Molecular FormulaC21H18BrN3O6S
Molecular Weight520.36 g/mol
Exact Mass519.01
IUPAC Nameethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc([N+](=O)[O-])cc(Br)c2O)sc2c1CCCC2
InChIInChI=1S/C21H18BrN3O6S/c1-2-31-21(28)17-14-5-3-4-6-16(14)32-20(17)24-19(27)12(10-23)7-11-8-13(25(29)30)9-15(22)18(11)26/h7-9,26H,2-6H2,1H3,(H,24,27)/b12-7+
InChIKeyZLAYAZHBMNNFME-KPKJPENVSA-N
XLogP4.73
TPSA142.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.36
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382069
ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4256629
ethyl 2-[[(E)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6249413
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
ethyl 2-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5216814
ethyl 2-[[(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6213884
ethyl 2-[[(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382048
ethyl 2-[[3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4242173
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382272
ethyl 2-[[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 56837482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 21382068) is ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc([N+](=O)[O-])cc(Br)c2O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZLAYAZHBMNNFME-KPKJPENVSA-N. The full InChI is InChI=1S/C21H18BrN3O6S/c1-2-31-21(28)17-14-5-3-4-6-16(14)32-20(17)24-19(27)12(10-23)7-11-8-13(25(29)30)9-15(22)18(11)26/h7-9,26H,2-6H2,1H3,(H,24,27)/b12-7+.
What are the key properties of ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 520.36 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 21382068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).