(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C18H15ClO3S — CID 905320

IUPAC(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCc1ccc(OC(=O)c2sc3cc(OC)ccc3c2Cl)cc1
InChIInChI=1S/C18H15ClO3S/c1-3-11-4-6-12(7-5-11)22-18(20)17-16(19)14-9-8-13(21-2)10-15(14)23-17/h4-10H,3H2,1-2H3
InChIKeyDYPZUZNSNXSSLB-UHFFFAOYSA-N
MW346.84 g/mol
LogP5.34
Rot. Bonds4

About (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 905320) has the molecular formula C18H15ClO3S and a molecular weight of 346.84 g/mol. Its IUPAC name is (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID905320
Molecular FormulaC18H15ClO3S
Molecular Weight346.84 g/mol
Exact Mass346.04
IUPAC Name(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCCc1ccc(OC(=O)c2sc3cc(OC)ccc3c2Cl)cc1
InChIInChI=1S/C18H15ClO3S/c1-3-11-4-6-12(7-5-11)22-18(20)17-16(19)14-9-8-13(21-2)10-15(14)23-17/h4-10H,3H2,1-2H3
InChIKeyDYPZUZNSNXSSLB-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.84
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
[4-(4-methylphenyl)phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225791
(4-acetylphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8764200
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
(2-methoxyphenyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 26101594
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3616654
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225805
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4135162

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 905320) is (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is CCc1ccc(OC(=O)c2sc3cc(OC)ccc3c2Cl)cc1.
What is the InChIKey of (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is DYPZUZNSNXSSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3S/c1-3-11-4-6-12(7-5-11)22-18(20)17-16(19)14-9-8-13(21-2)10-15(14)23-17/h4-10H,3H2,1-2H3.
What are the key properties of (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 346.84 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 905320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).