3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one

C28H33N3O2S2 — CID 46078403

IUPAC3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C2c3ccsc3CCN2CCC(=O)N2CCN(C(=O)Cc3cccs3)C(C)C2)cc1
InChIInChI=1S/C28H33N3O2S2/c1-20-5-7-22(8-6-20)28-24-11-17-35-25(24)9-12-29(28)13-10-26(32)30-14-15-31(21(2)19-30)27(33)18-23-4-3-16-34-23/h3-8,11,16-17,21,28H,9-10,12-15,18-19H2,1-2H3
InChIKeyCTEHXRQEQQCVBJ-UHFFFAOYSA-N
MW507.73 g/mol
LogP4.76
Rot. Bonds6

About 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one

3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one (PubChem CID 46078403) has the molecular formula C28H33N3O2S2 and a molecular weight of 507.73 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one
PubChem CID46078403
Molecular FormulaC28H33N3O2S2
Molecular Weight507.73 g/mol
Exact Mass507.20
IUPAC Name3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C2c3ccsc3CCN2CCC(=O)N2CCN(C(=O)Cc3cccs3)C(C)C2)cc1
InChIInChI=1S/C28H33N3O2S2/c1-20-5-7-22(8-6-20)28-24-11-17-35-25(24)9-12-29(28)13-10-26(32)30-14-15-31(21(2)19-30)27(33)18-23-4-3-16-34-23/h3-8,11,16-17,21,28H,9-10,12-15,18-19H2,1-2H3
InChIKeyCTEHXRQEQQCVBJ-UHFFFAOYSA-N
XLogP4.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.73
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one (CID 46078403) is 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one is Cc1ccc(C2c3ccsc3CCN2CCC(=O)N2CCN(C(=O)Cc3cccs3)C(C)C2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is CTEHXRQEQQCVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2S2/c1-20-5-7-22(8-6-20)28-24-11-17-35-25(24)9-12-29(28)13-10-26(32)30-14-15-31(21(2)19-30)27(33)18-23-4-3-16-34-23/h3-8,11,16-17,21,28H,9-10,12-15,18-19H2,1-2H3.
What are the key properties of 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one?
3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 507.73 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46078403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).