2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone

C25H29N3O2S — CID 650193

IUPAC2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone
SMILESO=C(Cn1c(C(=O)N2CCN(C3CCCCC3)CC2)cc2sccc21)c1ccccc1
InChIInChI=1S/C25H29N3O2S/c29-23(19-7-3-1-4-8-19)18-28-21-11-16-31-24(21)17-22(28)25(30)27-14-12-26(13-15-27)20-9-5-2-6-10-20/h1,3-4,7-8,11,16-17,20H,2,5-6,9-10,12-15,18H2
InChIKeyZILIOJWIZNWIGM-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.68
Rot. Bonds5

About 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone

2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone (PubChem CID 650193) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone
PubChem CID650193
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone
SMILESO=C(Cn1c(C(=O)N2CCN(C3CCCCC3)CC2)cc2sccc21)c1ccccc1
InChIInChI=1S/C25H29N3O2S/c29-23(19-7-3-1-4-8-19)18-28-21-11-16-31-24(21)17-22(28)25(30)27-14-12-26(13-15-27)20-9-5-2-6-10-20/h1,3-4,7-8,11,16-17,20H,2,5-6,9-10,12-15,18H2
InChIKeyZILIOJWIZNWIGM-UHFFFAOYSA-N
XLogP4.68
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone?
The IUPAC name of 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone (CID 650193) is 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone is O=C(Cn1c(C(=O)N2CCN(C3CCCCC3)CC2)cc2sccc21)c1ccccc1.
What is the InChIKey of 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone?
The InChIKey is ZILIOJWIZNWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c29-23(19-7-3-1-4-8-19)18-28-21-11-16-31-24(21)17-22(28)25(30)27-14-12-26(13-15-27)20-9-5-2-6-10-20/h1,3-4,7-8,11,16-17,20H,2,5-6,9-10,12-15,18H2.
What are the key properties of 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone?
2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone has a molecular weight of 435.59 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-cyclohexylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone is sourced from PubChem (CID 650193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).