methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C27H27ClN4O3S3 — CID 19722509

About methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19722509) has the molecular formula C27H27ClN4O3S3 and a molecular weight of 587.19 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19722509
• Molecular Formula: C27H27ClN4O3S3
• Molecular Weight: 587.19 g/mol
• Exact Mass: 586.09
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc(-c2csc3c2CCCC3)n1C(C)C
• InChI: InChI=1S/C27H27ClN4O3S3/c1-15(2)32-24(20-13-36-21-7-5-4-6-18(20)21)30-31-27(32)38-14-22(33)29-25-23(26(34)35-3)19(12-37-25)16-8-10-17(28)11-9-16/h8-13,15H,4-7,14H2,1-3H3,(H,29,33)
• InChIKey: VDEVVXWLLXDMGQ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.19
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19722509) is methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1nnc(-c2csc3c2CCCC3)n1C(C)C.

What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is VDEVVXWLLXDMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3S3/c1-15(2)32-24(20-13-36-21-7-5-4-6-18(20)21)30-31-27(32)38-14-22(33)29-25-23(26(34)35-3)19(12-37-25)16-8-10-17(28)11-9-16/h8-13,15H,4-7,14H2,1-3H3,(H,29,33).

What are the key properties of methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 587.19 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19722509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).