ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C28H27N3O3S2 — CID 4238914

About ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4238914) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 4238914
• Molecular Formula: C28H27N3O3S2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.15
• IUPAC Name: ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2c1CCCCC2
• InChI: InChI=1S/C28H27N3O3S2/c1-2-34-28(33)25-21-12-7-4-8-13-22(21)36-27(25)29-24(32)16-15-19-18-31(20-10-5-3-6-11-20)30-26(19)23-14-9-17-35-23/h3,5-6,9-11,14-18H,2,4,7-8,12-13H2,1H3,(H,29,32)
• InChIKey: OIBQHBMEVHLWKR-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4238914) is ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is OIBQHBMEVHLWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-2-34-28(33)25-21-12-7-4-8-13-22(21)36-27(25)29-24(32)16-15-19-18-31(20-10-5-3-6-11-20)30-26(19)23-14-9-17-35-23/h3,5-6,9-11,14-18H,2,4,7-8,12-13H2,1H3,(H,29,32).

What are the key properties of ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 517.68 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4238914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).