(Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one

C19H22INOS — CID 101111786

IUPAC(Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one
SMILESCCCCCCc1ccc(C(=O)/C=C\Nc2ccc(I)cc2)s1
InChIInChI=1S/C19H22INOS/c1-2-3-4-5-6-17-11-12-19(23-17)18(22)13-14-21-16-9-7-15(20)8-10-16/h7-14,21H,2-6H2,1H3/b14-13-
InChIKeyYSYIVJFQSOPKMF-YPKPFQOOSA-N
MW439.36 g/mol
LogP6.28
Rot. Bonds9

About (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one

(Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one (PubChem CID 101111786) has the molecular formula C19H22INOS and a molecular weight of 439.36 g/mol. Its IUPAC name is (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one
PubChem CID101111786
Molecular FormulaC19H22INOS
Molecular Weight439.36 g/mol
Exact Mass439.05
IUPAC Name(Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one
SMILESCCCCCCc1ccc(C(=O)/C=C\Nc2ccc(I)cc2)s1
InChIInChI=1S/C19H22INOS/c1-2-3-4-5-6-17-11-12-19(23-17)18(22)13-14-21-16-9-7-15(20)8-10-16/h7-14,21H,2-6H2,1H3/b14-13-
InChIKeyYSYIVJFQSOPKMF-YPKPFQOOSA-N
XLogP6.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one
CID 126358121
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
CID 102077651
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
2,5-diheptylthiophene
CID 607114
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
(E)-3-(5-methylthiophen-2-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545186
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335
(E)-N-(4-iodophenyl)oct-2-enamide
CID 2172848
2-ethenyl-5-hexylthiophene
CID 102047565
2-dodecyl-5-ethylthiophene
CID 528251
1-(5-butylthiophen-2-yl)-2,2-difluoroethanone
CID 164895301
dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one (CID 101111786) is (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one is CCCCCCc1ccc(C(=O)/C=C\Nc2ccc(I)cc2)s1.
What is the InChIKey of (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one?
The InChIKey is YSYIVJFQSOPKMF-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H22INOS/c1-2-3-4-5-6-17-11-12-19(23-17)18(22)13-14-21-16-9-7-15(20)8-10-16/h7-14,21H,2-6H2,1H3/b14-13-.
What are the key properties of (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one?
(Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one has a molecular weight of 439.36 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one is sourced from PubChem (CID 101111786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).