(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

C22H20BrN3O3S — CID 6140943

IUPAC(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
SMILESCCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC
InChIInChI=1S/C22H20BrN3O3S/c1-3-29-20-17(23)9-13(10-18(20)28-2)8-14(11-24)21(27)26-22-16(12-25)15-6-4-5-7-19(15)30-22/h8-10H,3-7H2,1-2H3,(H,26,27)/b14-8+
InChIKeyLSULHXGSVCJQEF-RIYZIHGNSA-N
MW486.39 g/mol
LogP5.21
Rot. Bonds6

About (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

(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 (PubChem CID 6140943) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6140943
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name(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
SMILESCCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC
InChIInChI=1S/C22H20BrN3O3S/c1-3-29-20-17(23)9-13(10-18(20)28-2)8-14(11-24)21(27)26-22-16(12-25)15-6-4-5-7-19(15)30-22/h8-10H,3-7H2,1-2H3,(H,26,27)/b14-8+
InChIKeyLSULHXGSVCJQEF-RIYZIHGNSA-N
XLogP5.21
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
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-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 21382690
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 21382644
(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-bromo-2-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6140877
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382587
2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790155
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 21382616
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6079435
2-[4-[(E)-2-cyano-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 21382170
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC.
What is the InChIKey of (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?
The InChIKey is LSULHXGSVCJQEF-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-3-29-20-17(23)9-13(10-18(20)28-2)8-14(11-24)21(27)26-22-16(12-25)15-6-4-5-7-19(15)30-22/h8-10H,3-7H2,1-2H3,(H,26,27)/b14-8+.
What are the key properties of (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?
(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 has a molecular weight of 486.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6140943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).