2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H31ClN2O5S2 — CID 18817631

About 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18817631) has the molecular formula C25H31ClN2O5S2 and a molecular weight of 539.12 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 18817631
• Molecular Formula: C25H31ClN2O5S2
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.14
• IUPAC Name: 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(OC(C)C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C)C3)cc(C)c1Cl
• InChI: InChI=1S/C25H31ClN2O5S2/c1-13-5-6-19-20(9-13)34-25(21(19)24(30)27-17-7-8-35(31,32)12-17)28-23(29)16(4)33-18-10-14(2)22(26)15(3)11-18/h10-11,13,16-17H,5-9,12H2,1-4H3,(H,27,30)(H,28,29)
• InChIKey: KLCBMFKBWYEZTG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18817631) is 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(OC(C)C(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCC(C)C3)cc(C)c1Cl.

What is the InChIKey of 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is KLCBMFKBWYEZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O5S2/c1-13-5-6-19-20(9-13)34-25(21(19)24(30)27-17-7-8-35(31,32)12-17)28-23(29)16(4)33-18-10-14(2)22(26)15(3)11-18/h10-11,13,16-17H,5-9,12H2,1-4H3,(H,27,30)(H,28,29).

What are the key properties of 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 539.12 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18817631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).