(2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate

C32H27N3O5S2 — CID 123253413

About (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate

(2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate (PubChem CID 123253413) has the molecular formula C32H27N3O5S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate
• PubChem CID: 123253413
• Molecular Formula: C32H27N3O5S2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.14
• IUPAC Name: (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate
• SMILES: COc1ccccc1OC(=O)C1(c2cc3sc(C#Cc4cnn(C)c4NC(=O)OC(C)c4ccccc4)cc3s2)CC1
• InChI: InChI=1S/C32H27N3O5S2/c1-20(21-9-5-4-6-10-21)39-31(37)34-29-22(19-33-35(29)2)13-14-23-17-26-27(41-23)18-28(42-26)32(15-16-32)30(36)40-25-12-8-7-11-24(25)38-3/h4-12,17-20H,15-16H2,1-3H3,(H,34,37)
• InChIKey: OBKBGYISWPWNFV-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate?

The IUPAC name of (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate (CID 123253413) is (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate?

The canonical SMILES for (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate is COc1ccccc1OC(=O)C1(c2cc3sc(C#Cc4cnn(C)c4NC(=O)OC(C)c4ccccc4)cc3s2)CC1.

What is the InChIKey of (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate?

The InChIKey is OBKBGYISWPWNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O5S2/c1-20(21-9-5-4-6-10-21)39-31(37)34-29-22(19-33-35(29)2)13-14-23-17-26-27(41-23)18-28(42-26)32(15-16-32)30(36)40-25-12-8-7-11-24(25)38-3/h4-12,17-20H,15-16H2,1-3H3,(H,34,37).

What are the key properties of (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate?

(2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123253413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).