1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C28H28Cl2FN3O2S — CID 46078578

IUPAC1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCC1CN(C(=O)CCN2CCc3sccc3C2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H28Cl2FN3O2S/c1-18-17-33(12-13-34(18)28(36)22-6-5-20(29)16-24(22)30)26(35)8-11-32-10-7-25-23(9-14-37-25)27(32)19-3-2-4-21(31)15-19/h2-6,9,14-16,18,27H,7-8,10-13,17H2,1H3
InChIKeyNYUDNNDZEZYLFM-UHFFFAOYSA-N
MW560.52 g/mol
LogP5.90
Rot. Bonds5

About 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 46078578) has the molecular formula C28H28Cl2FN3O2S and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID46078578
Molecular FormulaC28H28Cl2FN3O2S
Molecular Weight560.52 g/mol
Exact Mass559.13
IUPAC Name1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCC1CN(C(=O)CCN2CCc3sccc3C2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H28Cl2FN3O2S/c1-18-17-33(12-13-34(18)28(36)22-6-5-20(29)16-24(22)30)26(35)8-11-32-10-7-25-23(9-14-37-25)27(32)19-3-2-4-21(31)15-19/h2-6,9,14-16,18,27H,7-8,10-13,17H2,1H3
InChIKeyNYUDNNDZEZYLFM-UHFFFAOYSA-N
XLogP5.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 46078578) is 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is CC1CN(C(=O)CCN2CCc3sccc3C2c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is NYUDNNDZEZYLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN3O2S/c1-18-17-33(12-13-34(18)28(36)22-6-5-20(29)16-24(22)30)26(35)8-11-32-10-7-25-23(9-14-37-25)27(32)19-3-2-4-21(31)15-19/h2-6,9,14-16,18,27H,7-8,10-13,17H2,1H3.
What are the key properties of 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 560.52 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 46078578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).