methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C27H33N5O5S2 — CID 19639620

About methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19639620) has the molecular formula C27H33N5O5S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
• PubChem CID: 19639620
• Molecular Formula: C27H33N5O5S2
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.19
• IUPAC Name: methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H33N5O5S2/c1-8-13-32-23(16(3)37-18-11-9-17(10-12-18)27(4,5)6)30-31-26(32)38-14-19(33)29-24-20(25(35)36-7)15(2)21(39-24)22(28)34/h8-12,16H,1,13-14H2,2-7H3,(H2,28,34)(H,29,33)
• InChIKey: WNSRQRXRGUDZBD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19639620) is methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.

What is the InChIKey of methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?

The InChIKey is WNSRQRXRGUDZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S2/c1-8-13-32-23(16(3)37-18-11-9-17(10-12-18)27(4,5)6)30-31-26(32)38-14-19(33)29-24-20(25(35)36-7)15(2)21(39-24)22(28)34/h8-12,16H,1,13-14H2,2-7H3,(H2,28,34)(H,29,33).

What are the key properties of methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?

methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 571.73 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19639620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).