[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C19H14ClFO3S3 — CID 16561325

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H14ClFO3S3/c1-23-14-8-10(19-25-6-7-26-19)2-5-13(14)24-18(22)17-16(20)12-4-3-11(21)9-15(12)27-17/h2-5,8-9,19H,6-7H2,1H3
InChIKeyAAEIAVCKRFDPAQ-UHFFFAOYSA-N
MW440.97 g/mol
LogP6.40
Rot. Bonds4

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 16561325) has the molecular formula C19H14ClFO3S3 and a molecular weight of 440.97 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID16561325
Molecular FormulaC19H14ClFO3S3
Molecular Weight440.97 g/mol
Exact Mass439.98
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(C2SCCS2)ccc1OC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H14ClFO3S3/c1-23-14-8-10(19-25-6-7-26-19)2-5-13(14)24-18(22)17-16(20)12-4-3-11(21)9-15(12)27-17/h2-5,8-9,19H,6-7H2,1H3
InChIKeyAAEIAVCKRFDPAQ-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 16561325) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is COc1cc(C2SCCS2)ccc1OC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is AAEIAVCKRFDPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFO3S3/c1-23-14-8-10(19-25-6-7-26-19)2-5-13(14)24-18(22)17-16(20)12-4-3-11(21)9-15(12)27-17/h2-5,8-9,19H,6-7H2,1H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 440.97 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16561325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).