[4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate

C20H10O4S4 — CID 138716201

IUPAC[4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate
SMILESO=C(Oc1c2ccsc2c(OC(=O)c2cccs2)c2ccsc12)c1cccs1
InChIInChI=1S/C20H10O4S4/c21-19(13-3-1-7-25-13)23-15-11-5-9-28-18(11)16(12-6-10-27-17(12)15)24-20(22)14-4-2-8-26-14/h1-10H
InChIKeyGXEKGSYILGGYHB-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.68
Rot. Bonds4

About [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate

[4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate (PubChem CID 138716201) has the molecular formula C20H10O4S4 and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate
PubChem CID138716201
Molecular FormulaC20H10O4S4
Molecular Weight442.56 g/mol
Exact Mass441.95
IUPAC Name[4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate
SMILESO=C(Oc1c2ccsc2c(OC(=O)c2cccs2)c2ccsc12)c1cccs1
InChIInChI=1S/C20H10O4S4/c21-19(13-3-1-7-25-13)23-15-11-5-9-28-18(11)16(12-6-10-27-17(12)15)24-20(22)14-4-2-8-26-14/h1-10H
InChIKeyGXEKGSYILGGYHB-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) thiophene-2-carboxylate
CID 23010851
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
CID 172994739
CID 172994739
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567
formyl thiophene-2-carboxylate
CID 22645353
aminomethyl thiophene-2-carboxylate
CID 142796710
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925
(2-phenylphenyl) thiophene-2-carboxylate
CID 922979
azane;formyl thiophene-2-carboxylate
CID 174676100
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
(4-oxo-2-phenylchromen-3-yl) thiophene-2-carboxylate
CID 734941

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate?
The IUPAC name of [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate (CID 138716201) is [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate?
The canonical SMILES for [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate is O=C(Oc1c2ccsc2c(OC(=O)c2cccs2)c2ccsc12)c1cccs1.
What is the InChIKey of [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate?
The InChIKey is GXEKGSYILGGYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O4S4/c21-19(13-3-1-7-25-13)23-15-11-5-9-28-18(11)16(12-6-10-27-17(12)15)24-20(22)14-4-2-8-26-14/h1-10H.
What are the key properties of [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate?
[4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate is sourced from PubChem (CID 138716201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).