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

C29H30N2O3S — CID 133162992

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

2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 133162992) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 133162992
• Molecular Formula: C29H30N2O3S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.20
• IUPAC Name: 2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NC1CC2(CCCCC2)Oc2ccccc21
• InChI: InChI=1S/C29H30N2O3S/c1-20-10-3-4-12-22(20)27(32)30-24(18-21-11-9-17-35-21)28(33)31-25-19-29(15-7-2-8-16-29)34-26-14-6-5-13-23(25)26/h3-6,9-14,17-18,25H,2,7-8,15-16,19H2,1H3,(H,30,32)(H,31,33)/b24-18-
• InChIKey: SEPUICROMFUTOX-MOHJPFBDSA-N
• XLogP: 6.17
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 133162992) is 2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for 2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NC1CC2(CCCCC2)Oc2ccccc21.

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

The InChIKey is SEPUICROMFUTOX-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-20-10-3-4-12-22(20)27(32)30-24(18-21-11-9-17-35-21)28(33)31-25-19-29(15-7-2-8-16-29)34-26-14-6-5-13-23(25)26/h3-6,9-14,17-18,25H,2,7-8,15-16,19H2,1H3,(H,30,32)(H,31,33)/b24-18-.

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

2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 486.64 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(Z)-3-oxo-3-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 133162992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).