2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H27F2N5O3S2 — CID 17305842

About 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17305842) has the molecular formula C24H27F2N5O3S2 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 17305842
• Molecular Formula: C24H27F2N5O3S2
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.15
• IUPAC Name: 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)nnc1C(C)Oc1ccc(F)cc1F
• InChI: InChI=1S/C24H27F2N5O3S2/c1-4-31-22(13(3)34-17-8-6-14(25)10-16(17)26)29-30-24(31)35-11-19(32)28-23-20(21(27)33)15-7-5-12(2)9-18(15)36-23/h6,8,10,12-13H,4-5,7,9,11H2,1-3H3,(H2,27,33)(H,28,32)
• InChIKey: VNJRIBTWLJQZAV-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17305842) is 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)nnc1C(C)Oc1ccc(F)cc1F.

What is the InChIKey of 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is VNJRIBTWLJQZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3S2/c1-4-31-22(13(3)34-17-8-6-14(25)10-16(17)26)29-30-24(31)35-11-19(32)28-23-20(21(27)33)15-7-5-12(2)9-18(15)36-23/h6,8,10,12-13H,4-5,7,9,11H2,1-3H3,(H2,27,33)(H,28,32).

What are the key properties of 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17305842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).