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

C25H30N6O3S2 — CID 4201814

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

2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4201814) has the molecular formula C25H30N6O3S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4201814
• Molecular Formula: C25H30N6O3S2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1C(C)NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C25H30N6O3S2/c1-4-31-22(15(3)27-23(34)16-9-7-8-14(2)12-16)29-30-25(31)35-13-19(32)28-24-20(21(26)33)17-10-5-6-11-18(17)36-24/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H2,26,33)(H,27,34)(H,28,32)
• InChIKey: QJBYQFIVLVNNKQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4201814) is 2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1C(C)NC(=O)c1cccc(C)c1.

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

The InChIKey is QJBYQFIVLVNNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S2/c1-4-31-22(15(3)27-23(34)16-9-7-8-14(2)12-16)29-30-25(31)35-13-19(32)28-24-20(21(26)33)17-10-5-6-11-18(17)36-24/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H2,26,33)(H,27,34)(H,28,32).

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

2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-ethyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4201814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).