(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

C20H16BrN3O3S — CID 6140877

IUPAC(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
SMILESCOc1cc(Br)cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)c1O
InChIInChI=1S/C20H16BrN3O3S/c1-27-16-8-13(21)7-11(18(16)25)6-12(9-22)19(26)24-20-15(10-23)14-4-2-3-5-17(14)28-20/h6-8,25H,2-5H2,1H3,(H,24,26)/b12-6+
InChIKeyJBRQPPWPKMEBPP-WUXMJOGZSA-N
MW458.34 g/mol
LogP4.52
Rot. Bonds4

About (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (PubChem CID 6140877) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
PubChem CID6140877
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
SMILESCOc1cc(Br)cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)c1O
InChIInChI=1S/C20H16BrN3O3S/c1-27-16-8-13(21)7-11(18(16)25)6-12(9-22)19(26)24-20-15(10-23)14-4-2-3-5-17(14)28-20/h6-8,25H,2-5H2,1H3,(H,24,26)/b12-6+
InChIKeyJBRQPPWPKMEBPP-WUXMJOGZSA-N
XLogP4.52
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 21382783
(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382703
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6140943
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 6180557
(E)-3-(5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382552
(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 124540862
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
(E)-3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382738
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)prop-2-enamide
CID 21382613
2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1101879
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135495707
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 6151888

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (CID 6140877) is (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is COc1cc(Br)cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)c1O.
What is the InChIKey of (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?
The InChIKey is JBRQPPWPKMEBPP-WUXMJOGZSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c1-27-16-8-13(21)7-11(18(16)25)6-12(9-22)19(26)24-20-15(10-23)14-4-2-3-5-17(14)28-20/h6-8,25H,2-5H2,1H3,(H,24,26)/b12-6+.
What are the key properties of (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide has a molecular weight of 458.34 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6140877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).