1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C31H39N3O3S2 — CID 46078664

About 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 46078664) has the molecular formula C31H39N3O3S2 and a molecular weight of 565.81 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• PubChem CID: 46078664
• Molecular Formula: C31H39N3O3S2
• Molecular Weight: 565.81 g/mol
• Exact Mass: 565.24
• IUPAC Name: 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• SMILES: Cc1ccccc1C1c2ccsc2CCN1C(C)C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
• InChI: InChI=1S/C31H39N3O3S2/c1-22-8-6-7-9-26(22)29-27-15-21-38-28(27)14-16-34(29)23(2)30(35)32-17-19-33(20-18-32)39(36,37)25-12-10-24(11-13-25)31(3,4)5/h6-13,15,21,23,29H,14,16-20H2,1-5H3
• InChIKey: KKDBDLIVDZXZAQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.81
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 46078664) is 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is Cc1ccccc1C1c2ccsc2CCN1C(C)C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.

What is the InChIKey of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The InChIKey is KKDBDLIVDZXZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S2/c1-22-8-6-7-9-26(22)29-27-15-21-38-28(27)14-16-34(29)23(2)30(35)32-17-19-33(20-18-32)39(36,37)25-12-10-24(11-13-25)31(3,4)5/h6-13,15,21,23,29H,14,16-20H2,1-5H3.

What are the key properties of 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 565.81 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 46078664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).