(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

C17H11BrIN3O2S — CID 21382738

IUPAC(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
SMILESN#C/C(=C\c1cc(Br)c(I)o1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C17H11BrIN3O2S/c18-13-6-10(24-15(13)19)5-9(7-20)16(23)22-17-12(8-21)11-3-1-2-4-14(11)25-17/h5-6H,1-4H2,(H,22,23)/b9-5+
InChIKeyPPVIWVQTEVCCPV-WEVVVXLNSA-N
MW528.17 g/mol
LogP5.00
Rot. Bonds3

About (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

(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 (PubChem CID 21382738) has the molecular formula C17H11BrIN3O2S and a molecular weight of 528.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21382738
Molecular FormulaC17H11BrIN3O2S
Molecular Weight528.17 g/mol
Exact Mass526.88
IUPAC Name(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
SMILESN#C/C(=C\c1cc(Br)c(I)o1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C17H11BrIN3O2S/c18-13-6-10(24-15(13)19)5-9(7-20)16(23)22-17-12(8-21)11-3-1-2-4-14(11)25-17/h5-6H,1-4H2,(H,22,23)/b9-5+
InChIKeyPPVIWVQTEVCCPV-WEVVVXLNSA-N
XLogP5.00
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.17
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3903089
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 21382691
(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-hydroxy-3-methoxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6140877
4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 21382718
2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21382721
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 6151888
(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-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 21382694
(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
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 21382839
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C\c1cc(Br)c(I)o1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (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?
The InChIKey is PPVIWVQTEVCCPV-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H11BrIN3O2S/c18-13-6-10(24-15(13)19)5-9(7-20)16(23)22-17-12(8-21)11-3-1-2-4-14(11)25-17/h5-6H,1-4H2,(H,22,23)/b9-5+.
What are the key properties of (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?
(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 has a molecular weight of 528.17 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21382738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).