[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C22H22N2O4S — CID 6213404

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 6213404) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
• PubChem CID: 6213404
• Molecular Formula: C22H22N2O4S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.13
• IUPAC Name: [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cccc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1
• InChI: InChI=1S/C22H22N2O4S/c1-27-16-7-5-6-15(12-16)10-11-21(26)28-14-20(25)24-22-18(13-23)17-8-3-2-4-9-19(17)29-22/h5-7,10-12H,2-4,8-9,14H2,1H3,(H,24,25)/b11-10+
• InChIKey: BIBYNZTTWCEZSP-ZHACJKMWSA-N
• XLogP: 4.09
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 6213404) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1.

What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?

The InChIKey is BIBYNZTTWCEZSP-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-27-16-7-5-6-15(12-16)10-11-21(26)28-14-20(25)24-22-18(13-23)17-8-3-2-4-9-19(17)29-22/h5-7,10-12H,2-4,8-9,14H2,1H3,(H,24,25)/b11-10+.

What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 410.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6213404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).