5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene

C15H12Cl2O2S2 — CID 80738911

IUPAC5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
SMILESCOc1cc(Cl)c(C(Cl)c2cc3sccc3s2)cc1OC
InChIInChI=1S/C15H12Cl2O2S2/c1-18-10-5-8(9(16)6-11(10)19-2)15(17)14-7-13-12(21-14)3-4-20-13/h3-7,15H,1-2H3
InChIKeyNGPWDRKNMJZQKZ-UHFFFAOYSA-N
MW359.30 g/mol
LogP5.96
Rot. Bonds4

About 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene

5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene (PubChem CID 80738911) has the molecular formula C15H12Cl2O2S2 and a molecular weight of 359.30 g/mol. Its IUPAC name is 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
PubChem CID80738911
Molecular FormulaC15H12Cl2O2S2
Molecular Weight359.30 g/mol
Exact Mass357.97
IUPAC Name5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
SMILESCOc1cc(Cl)c(C(Cl)c2cc3sccc3s2)cc1OC
InChIInChI=1S/C15H12Cl2O2S2/c1-18-10-5-8(9(16)6-11(10)19-2)15(17)14-7-13-12(21-14)3-4-20-13/h3-7,15H,1-2H3
InChIKeyNGPWDRKNMJZQKZ-UHFFFAOYSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.30
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
CID 105057143
6-chloro-7-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80738912
5-[(2-bromo-4-methoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
CID 80745520
5-[bromo-(2-chloro-4-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745326
(5-chloro-2-methoxyphenyl)-thieno[3,2-b]thiophen-5-ylmethanol
CID 104546249
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432858
5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745040
5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene
CID 80744734
1-[(4-bromophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63432950
2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964535
chloro(thieno[3,2-b]thiophen-5-yl)methanol
CID 123645090
N-[(2-methoxyphenyl)-thieno[3,2-b]thiophen-5-ylmethyl]ethanamine
CID 115793012

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene (CID 80738911) is 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene is COc1cc(Cl)c(C(Cl)c2cc3sccc3s2)cc1OC.
What is the InChIKey of 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene?
The InChIKey is NGPWDRKNMJZQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O2S2/c1-18-10-5-8(9(16)6-11(10)19-2)15(17)14-7-13-12(21-14)3-4-20-13/h3-7,15H,1-2H3.
What are the key properties of 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene?
5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene has a molecular weight of 359.30 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 80738911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).