4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C29H30N2O4S — CID 100764500

About 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100764500) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 100764500
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1
• InChI: InChI=1S/C29H30N2O4S/c1-34-21-13-11-20(12-14-21)27(32)30-24(18-22-8-7-17-36-22)28(33)31-25-19-29(15-5-2-6-16-29)35-26-10-4-3-9-23(25)26/h3-4,7-14,17-18,25H,2,5-6,15-16,19H2,1H3,(H,30,32)(H,31,33)/b24-18-/t25-/m0/s1
• InChIKey: RXBDICSAWCELNG-IEUUHXEXSA-N
• XLogP: 5.87
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100764500) is 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1.

What is the InChIKey of 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is RXBDICSAWCELNG-IEUUHXEXSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-34-21-13-11-20(12-14-21)27(32)30-24(18-22-8-7-17-36-22)28(33)31-25-19-29(15-5-2-6-16-29)35-26-10-4-3-9-23(25)26/h3-4,7-14,17-18,25H,2,5-6,15-16,19H2,1H3,(H,30,32)(H,31,33)/b24-18-/t25-/m0/s1.

What are the key properties of 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 502.64 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(Z)-3-oxo-3-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100764500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).