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

C26H30ClN5O3S2 — CID 19635321

About 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 19635321) has the molecular formula C26H30ClN5O3S2 and a molecular weight of 560.15 g/mol. Its IUPAC name is 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 19635321
• Molecular Formula: C26H30ClN5O3S2
• Molecular Weight: 560.15 g/mol
• Exact Mass: 559.15
• IUPAC Name: 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)nnc1C(C)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C26H30ClN5O3S2/c1-5-10-32-24(16(4)35-19-11-14(2)7-9-18(19)27)30-31-26(32)36-13-21(33)29-25-22(23(28)34)17-8-6-15(3)12-20(17)37-25/h5,7,9,11,15-16H,1,6,8,10,12-13H2,2-4H3,(H2,28,34)(H,29,33)
• InChIKey: OMKZVFNVPXGDKI-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.15
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 19635321) is 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)nnc1C(C)Oc1cc(C)ccc1Cl.

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

The InChIKey is OMKZVFNVPXGDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3S2/c1-5-10-32-24(16(4)35-19-11-14(2)7-9-18(19)27)30-31-26(32)36-13-21(33)29-25-22(23(28)34)17-8-6-15(3)12-20(17)37-25/h5,7,9,11,15-16H,1,6,8,10,12-13H2,2-4H3,(H2,28,34)(H,29,33).

What are the key properties of 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-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 560.15 g/mol, XLogP of 5.58, 10 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-chloro-5-methylphenoxy)ethyl]-4-prop-2-enyl-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 19635321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).