2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate

C22H26ClIO4S2 — CID 155466609

IUPAC2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOc1cc(C(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)OCCSI)sc1C(C)=O
InChIInChI=1S/C22H26ClIO4S2/c1-13-6-7-15(10-16(13)12-23)19(22(3,4)21(26)28-8-9-29-24)18-11-17(27-5)20(30-18)14(2)25/h6-7,10-11,19H,8-9,12H2,1-5H3
InChIKeySAFKXGZJYDJMSX-UHFFFAOYSA-N
MW580.94 g/mol
LogP6.79
Rot. Bonds10

About 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate

2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 155466609) has the molecular formula C22H26ClIO4S2 and a molecular weight of 580.94 g/mol. Its IUPAC name is 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID155466609
Molecular FormulaC22H26ClIO4S2
Molecular Weight580.94 g/mol
Exact Mass580.00
IUPAC Name2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOc1cc(C(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)OCCSI)sc1C(C)=O
InChIInChI=1S/C22H26ClIO4S2/c1-13-6-7-15(10-16(13)12-23)19(22(3,4)21(26)28-8-9-29-24)18-11-17(27-5)20(30-18)14(2)25/h6-7,10-11,19H,8-9,12H2,1-5H3
InChIKeySAFKXGZJYDJMSX-UHFFFAOYSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 146413001
methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
CID 153453788
methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155179029
4-[(2-methyl-5-propan-2-ylphenyl)methoxy]butan-2-one
CID 170366215
methyl 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155571341
1-[5-[1-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropyl]-3H-thiophen-3-id-2-yl]ethanone;yttrium
CID 167320303
benzyl 3-[3-(chloromethyl)-4-methylphenyl]-3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethylpropanoate
CID 175120909
ethyl 2-[(2-methoxy-5-propan-2-ylphenyl)methoxy]acetate
CID 130325605
3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135124011
1-amino-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 55296322
diethyl 2-methyl-2-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propanedioate
CID 599928
3-amino-3-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]butanamide
CID 115154989

Frequently Asked Questions

What is the IUPAC name of 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 155466609) is 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is COc1cc(C(c2ccc(C)c(CCl)c2)C(C)(C)C(=O)OCCSI)sc1C(C)=O.
What is the InChIKey of 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is SAFKXGZJYDJMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClIO4S2/c1-13-6-7-15(10-16(13)12-23)19(22(3,4)21(26)28-8-9-29-24)18-11-17(27-5)20(30-18)14(2)25/h6-7,10-11,19H,8-9,12H2,1-5H3.
What are the key properties of 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 580.94 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 155466609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).