3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C28H30N2O6S — CID 100593771

About 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100593771) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 100593771
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H30N2O6S/c1-28(2)16-22(20-10-9-18(33-3)14-24(20)36-28)30-27(32)21(15-19-7-6-12-37-19)29-26(31)17-8-11-23(34-4)25(13-17)35-5/h6-15,22H,16H2,1-5H3,(H,29,31)(H,30,32)/b21-15-/t22-/m0/s1
• InChIKey: GYCDYMDQRYOXGZ-GYZZIOIESA-N
• XLogP: 4.96
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
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 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100593771) is 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is GYCDYMDQRYOXGZ-GYZZIOIESA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-28(2)16-22(20-10-9-18(33-3)14-24(20)36-28)30-27(32)21(15-19-7-6-12-37-19)29-26(31)17-8-11-23(34-4)25(13-17)35-5/h6-15,22H,16H2,1-5H3,(H,29,31)(H,30,32)/b21-15-/t22-/m0/s1.

What are the key properties of 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 522.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[(Z)-3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100593771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).