5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate

C31H29ClO5S3 — CID 167541866

IUPAC5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate
SMILESCCc1cc(O)c2sccc2c1.COC(=O)c1cc(OC)c2sccc2c1.COc1cc(CCl)cc2ccsc12
InChIInChI=1S/C11H10O3S.C10H9ClOS.C10H10OS/c1-13-9-6-8(11(12)14-2)5-7-3-4-15-10(7)9;1-12-9-5-7(6-11)4-8-2-3-13-10(8)9;1-2-7-5-8-3-4-12-10(8)9(11)6-7/h3-6H,1-2H3;2-5H,6H2,1H3;3-6,11H,2H2,1H3
InChIKeyBHJOJBMJWOBCDT-UHFFFAOYSA-N
MW613.22 g/mol
LogP9.51
Rot. Bonds5

About 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate

5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate (PubChem CID 167541866) has the molecular formula C31H29ClO5S3 and a molecular weight of 613.22 g/mol. Its IUPAC name is 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Name5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate
PubChem CID167541866
Molecular FormulaC31H29ClO5S3
Molecular Weight613.22 g/mol
Exact Mass612.09
IUPAC Name5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate
SMILESCCc1cc(O)c2sccc2c1.COC(=O)c1cc(OC)c2sccc2c1.COc1cc(CCl)cc2ccsc12
InChIInChI=1S/C11H10O3S.C10H9ClOS.C10H10OS/c1-13-9-6-8(11(12)14-2)5-7-3-4-15-10(7)9;1-12-9-5-7(6-11)4-8-2-3-13-10(8)9;1-2-7-5-8-3-4-12-10(8)9(11)6-7/h3-6H,1-2H3;2-5H,6H2,1H3;3-6,11H,2H2,1H3
InChIKeyBHJOJBMJWOBCDT-UHFFFAOYSA-N
XLogP9.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.22
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate?
The IUPAC name of 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate (CID 167541866) is 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate.
What is the SMILES notation for 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate?
The canonical SMILES for 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate is CCc1cc(O)c2sccc2c1.COC(=O)c1cc(OC)c2sccc2c1.COc1cc(CCl)cc2ccsc12.
What is the InChIKey of 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate?
The InChIKey is BHJOJBMJWOBCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S.C10H9ClOS.C10H10OS/c1-13-9-6-8(11(12)14-2)5-7-3-4-15-10(7)9;1-12-9-5-7(6-11)4-8-2-3-13-10(8)9;1-2-7-5-8-3-4-12-10(8)9(11)6-7/h3-6H,1-2H3;2-5H,6H2,1H3;3-6,11H,2H2,1H3.
What are the key properties of 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate?
5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate has a molecular weight of 613.22 g/mol, XLogP of 9.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-7-methoxy-1-benzothiophene;5-ethyl-1-benzothiophen-7-ol;methyl 7-methoxy-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 167541866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).