diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane

C50H69Cl3O8S6Si2Sn — CID 161143072

IUPACdiethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc([Si](C)(C)C)s1.CCOC(=O)c1c(Cl)sc2c(C(=O)OCC)c(-c3ccc([Si](C)(C)C)s3)sc12.CCOC(=O)c1c(Cl)sc2c(C(=O)OCC)c(Cl)sc12
InChIInChI=1S/C19H21ClO4S3Si.C12H10Cl2O4S2.C7H11SSi.3C4H9.Sn/c1-6-23-18(21)12-14(10-8-9-11(25-10)28(3,4)5)26-16-13(19(22)24-7-2)17(20)27-15(12)16;1-3-17-11(15)5-7-8(20-9(5)13)6(10(14)19-7)12(16)18-4-2;1-9(2,3)7-5-4-6-8-7;3*1-3-4-2;/h8-9H,6-7H2,1-5H3;3-4H2,1-2H3;4-5H,1-3H3;3*1,3-4H2,2H3;
InChIKeyUNRVOHAHTWKEEK-UHFFFAOYSA-N
MW1271.74 g/mol
LogP17.22
Rot. Bonds21

About diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane

diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane (PubChem CID 161143072) has the molecular formula C50H69Cl3O8S6Si2Sn and a molecular weight of 1271.74 g/mol. Its IUPAC name is diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane.

Molecular Properties

Compound Namediethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane
PubChem CID161143072
Molecular FormulaC50H69Cl3O8S6Si2Sn
Molecular Weight1271.74 g/mol
Exact Mass1270.09
IUPAC Namediethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc([Si](C)(C)C)s1.CCOC(=O)c1c(Cl)sc2c(C(=O)OCC)c(-c3ccc([Si](C)(C)C)s3)sc12.CCOC(=O)c1c(Cl)sc2c(C(=O)OCC)c(Cl)sc12
InChIInChI=1S/C19H21ClO4S3Si.C12H10Cl2O4S2.C7H11SSi.3C4H9.Sn/c1-6-23-18(21)12-14(10-8-9-11(25-10)28(3,4)5)26-16-13(19(22)24-7-2)17(20)27-15(12)16;1-3-17-11(15)5-7-8(20-9(5)13)6(10(14)19-7)12(16)18-4-2;1-9(2,3)7-5-4-6-8-7;3*1-3-4-2;/h8-9H,6-7H2,1-5H3;3-4H2,1-2H3;4-5H,1-3H3;3*1,3-4H2,2H3;
InChIKeyUNRVOHAHTWKEEK-UHFFFAOYSA-N
XLogP17.22
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.74
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane with MolForge

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Related Compounds

diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane
CID 158364176
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 158835848
tributyl-(5-dodecylthiophen-2-yl)stannane
CID 68652035
2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate
CID 145425487
tributyl-[5-[5-(5-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]stannane
CID 140799576
ethyl 2,5-dichloro-4-(4-ethoxycarbonylphenyl)thiophene-3-carboxylate
CID 102280305
diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928
ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate
CID 10625881
ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate
CID 59589379
ethyl 2-amino-4-(5-chlorothiophen-2-yl)thiophene-3-carboxylate
CID 43438925
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871

Frequently Asked Questions

What is the IUPAC name of diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane?
The IUPAC name of diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane (CID 161143072) is diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane.
What is the SMILES notation for diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane?
The canonical SMILES for diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane is CCCC[Sn](CCCC)(CCCC)c1ccc([Si](C)(C)C)s1.CCOC(=O)c1c(Cl)sc2c(C(=O)OCC)c(-c3ccc([Si](C)(C)C)s3)sc12.CCOC(=O)c1c(Cl)sc2c(C(=O)OCC)c(Cl)sc12.
What is the InChIKey of diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane?
The InChIKey is UNRVOHAHTWKEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4S3Si.C12H10Cl2O4S2.C7H11SSi.3C4H9.Sn/c1-6-23-18(21)12-14(10-8-9-11(25-10)28(3,4)5)26-16-13(19(22)24-7-2)17(20)27-15(12)16;1-3-17-11(15)5-7-8(20-9(5)13)6(10(14)19-7)12(16)18-4-2;1-9(2,3)7-5-4-6-8-7;3*1-3-4-2;/h8-9H,6-7H2,1-5H3;3-4H2,1-2H3;4-5H,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane?
diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane has a molecular weight of 1271.74 g/mol, XLogP of 17.22, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-chloro-2-(5-trimethylsilylthiophen-2-yl)thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;trimethyl-(5-tributylstannylthiophen-2-yl)silane is sourced from PubChem (CID 161143072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).