[3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate

C32H24Cl2N2O3S4 — CID 118138031

IUPAC[3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate
SMILESCCSc1sc(C(=O)OC(=O)c2sc(SC3CCCCC3)c(C#N)c2-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C32H24Cl2N2O3S4/c1-2-40-31-23(16-35)25(18-8-12-20(33)13-9-18)27(42-31)29(37)39-30(38)28-26(19-10-14-21(34)15-11-19)24(17-36)32(43-28)41-22-6-4-3-5-7-22/h8-15,22H,2-7H2,1H3
InChIKeyDEGYGULYFCNIDR-UHFFFAOYSA-N
MW683.73 g/mol
LogP10.73
Rot. Bonds8

About [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate

[3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate (PubChem CID 118138031) has the molecular formula C32H24Cl2N2O3S4 and a molecular weight of 683.73 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate
PubChem CID118138031
Molecular FormulaC32H24Cl2N2O3S4
Molecular Weight683.73 g/mol
Exact Mass682.00
IUPAC Name[3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate
SMILESCCSc1sc(C(=O)OC(=O)c2sc(SC3CCCCC3)c(C#N)c2-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C32H24Cl2N2O3S4/c1-2-40-31-23(16-35)25(18-8-12-20(33)13-9-18)27(42-31)29(37)39-30(38)28-26(19-10-14-21(34)15-11-19)24(17-36)32(43-28)41-22-6-4-3-5-7-22/h8-15,22H,2-7H2,1H3
InChIKeyDEGYGULYFCNIDR-UHFFFAOYSA-N
XLogP10.73
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate (CID 118138031) is [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate is CCSc1sc(C(=O)OC(=O)c2sc(SC3CCCCC3)c(C#N)c2-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate?
The InChIKey is DEGYGULYFCNIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N2O3S4/c1-2-40-31-23(16-35)25(18-8-12-20(33)13-9-18)27(42-31)29(37)39-30(38)28-26(19-10-14-21(34)15-11-19)24(17-36)32(43-28)41-22-6-4-3-5-7-22/h8-15,22H,2-7H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate?
[3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate has a molecular weight of 683.73 g/mol, XLogP of 10.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 118138031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).