[4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate

C25H34O4S2 — CID 70431634

IUPAC[4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate
SMILESCCCc1cc2cc(C(=O)OC3CCC(C4CCC(OC(=O)CC)CC4)CC3)sc2s1
InChIInChI=1S/C25H34O4S2/c1-3-5-21-14-18-15-22(31-25(18)30-21)24(27)29-20-12-8-17(9-13-20)16-6-10-19(11-7-16)28-23(26)4-2/h14-17,19-20H,3-13H2,1-2H3
InChIKeyGADOHXWYKWMCBJ-UHFFFAOYSA-N
MW462.68 g/mol
LogP7.14
Rot. Bonds7

About [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate

[4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate (PubChem CID 70431634) has the molecular formula C25H34O4S2 and a molecular weight of 462.68 g/mol. Its IUPAC name is [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate.

Molecular Properties

Compound Name[4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate
PubChem CID70431634
Molecular FormulaC25H34O4S2
Molecular Weight462.68 g/mol
Exact Mass462.19
IUPAC Name[4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate
SMILESCCCc1cc2cc(C(=O)OC3CCC(C4CCC(OC(=O)CC)CC4)CC3)sc2s1
InChIInChI=1S/C25H34O4S2/c1-3-5-21-14-18-15-22(31-25(18)30-21)24(27)29-20-12-8-17(9-13-20)16-6-10-19(11-7-16)28-23(26)4-2/h14-17,19-20H,3-13H2,1-2H3
InChIKeyGADOHXWYKWMCBJ-UHFFFAOYSA-N
XLogP7.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate?
The IUPAC name of [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate (CID 70431634) is [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate.
What is the SMILES notation for [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate?
The canonical SMILES for [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate is CCCc1cc2cc(C(=O)OC3CCC(C4CCC(OC(=O)CC)CC4)CC3)sc2s1.
What is the InChIKey of [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate?
The InChIKey is GADOHXWYKWMCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4S2/c1-3-5-21-14-18-15-22(31-25(18)30-21)24(27)29-20-12-8-17(9-13-20)16-6-10-19(11-7-16)28-23(26)4-2/h14-17,19-20H,3-13H2,1-2H3.
What are the key properties of [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate?
[4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate has a molecular weight of 462.68 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propanoyloxycyclohexyl)cyclohexyl] 2-propylthieno[2,3-b]thiophene-5-carboxylate is sourced from PubChem (CID 70431634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).