methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C26H29ClN4O4S2 — CID 17302772

About methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 17302772) has the molecular formula C26H29ClN4O4S2 and a molecular weight of 561.13 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 17302772
• Molecular Formula: C26H29ClN4O4S2
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.13
• IUPAC Name: methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: C=CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
• InChI: InChI=1S/C26H29ClN4O4S2/c1-4-12-31-21(9-6-13-35-19-11-10-17(27)14-16(19)2)29-30-26(31)36-15-22(32)28-24-23(25(33)34-3)18-7-5-8-20(18)37-24/h4,10-11,14H,1,5-9,12-13,15H2,2-3H3,(H,28,32)
• InChIKey: VQTTUKQLVUSUFC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 17302772) is methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is C=CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCC2.

What is the InChIKey of methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is VQTTUKQLVUSUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S2/c1-4-12-31-21(9-6-13-35-19-11-10-17(27)14-16(19)2)29-30-26(31)36-15-22(32)28-24-23(25(33)34-3)18-7-5-8-20(18)37-24/h4,10-11,14H,1,5-9,12-13,15H2,2-3H3,(H,28,32).

What are the key properties of methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 561.13 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 17302772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).