2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron

C41H40Cl3FeO12S5 — CID 160861948

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OCCOC(=O)C(=C)C)s3)s2)s1.C=C(C)C(=O)OCCOC(=O)c1cccs1.Cl[Fe](Cl)Cl.c1ccsc1
InChIInChI=1S/C26H24O8S3.C11H12O4S.C4H4S.3ClH.Fe/c1-15(2)23(27)31-11-13-33-25(29)21-9-7-19(36-21)17-5-6-18(35-17)20-8-10-22(37-20)26(30)34-14-12-32-24(28)16(3)4;1-8(2)10(12)14-5-6-15-11(13)9-4-3-7-16-9;1-2-4-5-3-1;;;;/h5-10H,1,3,11-14H2,2,4H3;3-4,7H,1,5-6H2,2H3;1-4H;3*1H;/q;;;;;;+3/p-3
InChIKeySKPKFIUQHDXBHW-UHFFFAOYSA-K
MW1047.30 g/mol
LogP11.60
Rot. Bonds17

About 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron

2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron (PubChem CID 160861948) has the molecular formula C41H40Cl3FeO12S5 and a molecular weight of 1047.30 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron
PubChem CID160861948
Molecular FormulaC41H40Cl3FeO12S5
Molecular Weight1047.30 g/mol
Exact Mass1044.95
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OCCOC(=O)C(=C)C)s3)s2)s1.C=C(C)C(=O)OCCOC(=O)c1cccs1.Cl[Fe](Cl)Cl.c1ccsc1
InChIInChI=1S/C26H24O8S3.C11H12O4S.C4H4S.3ClH.Fe/c1-15(2)23(27)31-11-13-33-25(29)21-9-7-19(36-21)17-5-6-18(35-17)20-8-10-22(37-20)26(30)34-14-12-32-24(28)16(3)4;1-8(2)10(12)14-5-6-15-11(13)9-4-3-7-16-9;1-2-4-5-3-1;;;;/h5-10H,1,3,11-14H2,2,4H3;3-4,7H,1,5-6H2,2H3;1-4H;3*1H;/q;;;;;;+3/p-3
InChIKeySKPKFIUQHDXBHW-UHFFFAOYSA-K
XLogP11.60
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.30
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron with MolForge

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Related Compounds

4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
CID 21182205
2-methylprop-2-enoyloxymethyl thiophene-2-carboxylate
CID 20673042
[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 2-methylprop-2-enoate
CID 86183810
ethyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 58814529
2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 58978180
5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid
CID 70233901
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
4-prop-2-enoyloxybutyl 5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylate
CID 177442308
2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113
2-thiophen-2-ylsulfonylethyl 2-methylprop-2-enoate
CID 171762676

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron (CID 160861948) is 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron is C=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)OCCOC(=O)C(=C)C)s3)s2)s1.C=C(C)C(=O)OCCOC(=O)c1cccs1.Cl[Fe](Cl)Cl.c1ccsc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron?
The InChIKey is SKPKFIUQHDXBHW-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H24O8S3.C11H12O4S.C4H4S.3ClH.Fe/c1-15(2)23(27)31-11-13-33-25(29)21-9-7-19(36-21)17-5-6-18(35-17)20-8-10-22(37-20)26(30)34-14-12-32-24(28)16(3)4;1-8(2)10(12)14-5-6-15-11(13)9-4-3-7-16-9;1-2-4-5-3-1;;;;/h5-10H,1,3,11-14H2,2,4H3;3-4,7H,1,5-6H2,2H3;1-4H;3*1H;/q;;;;;;+3/p-3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron?
2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron has a molecular weight of 1047.30 g/mol, XLogP of 11.60, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron is sourced from PubChem (CID 160861948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).