benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate

C28H35IO2S2 — CID 11387782

IUPACbenzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate
SMILESCCCCCCc1cc(-c2sc(I)cc2CCCCCC)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C28H35IO2S2/c1-3-5-7-12-16-22-18-24(26-23(19-25(29)33-26)17-13-8-6-4-2)32-27(22)28(30)31-20-21-14-10-9-11-15-21/h9-11,14-15,18-19H,3-8,12-13,16-17,20H2,1-2H3
InChIKeyVAZSJAGOCXPPRT-UHFFFAOYSA-N
MW594.62 g/mol
LogP9.68
Rot. Bonds14

About benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate

benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate (PubChem CID 11387782) has the molecular formula C28H35IO2S2 and a molecular weight of 594.62 g/mol. Its IUPAC name is benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate
PubChem CID11387782
Molecular FormulaC28H35IO2S2
Molecular Weight594.62 g/mol
Exact Mass594.11
IUPAC Namebenzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate
SMILESCCCCCCc1cc(-c2sc(I)cc2CCCCCC)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C28H35IO2S2/c1-3-5-7-12-16-22-18-24(26-23(19-25(29)33-26)17-13-8-6-4-2)32-27(22)28(30)31-20-21-14-10-9-11-15-21/h9-11,14-15,18-19H,3-8,12-13,16-17,20H2,1-2H3
InChIKeyVAZSJAGOCXPPRT-UHFFFAOYSA-N
XLogP9.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 135079304
benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 100989971
benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 100915357
benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate
CID 101055827
[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methyl 5-[5-[5-[5-[5-[3,5-bis[[3,5-bis(hydroxymethyl)phenoxy]methyl]phenyl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 101263308
benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
CID 11088753
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
benzyl acetate;dodecane
CID 138609592
5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 22053835
benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate
CID 21030742
benzyl heptadecanoate
CID 522569
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate?
The IUPAC name of benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate (CID 11387782) is benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate?
The canonical SMILES for benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate is CCCCCCc1cc(-c2sc(I)cc2CCCCCC)sc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate?
The InChIKey is VAZSJAGOCXPPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35IO2S2/c1-3-5-7-12-16-22-18-24(26-23(19-25(29)33-26)17-13-8-6-4-2)32-27(22)28(30)31-20-21-14-10-9-11-15-21/h9-11,14-15,18-19H,3-8,12-13,16-17,20H2,1-2H3.
What are the key properties of benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate?
benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate has a molecular weight of 594.62 g/mol, XLogP of 9.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 11387782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).