4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide

C32H34N4O6S2 — CID 110206878

About 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide (PubChem CID 110206878) has the molecular formula C32H34N4O6S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 110206878
• Molecular Formula: C32H34N4O6S2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.19
• IUPAC Name: 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(-c4cccs4)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C32H34N4O6S2/c1-18(37)34-22-11-9-19-15-26(40-2)30(41-3)31(42-4)29(19)20-10-12-23(25(38)16-21(20)22)33-13-5-8-28(39)36-32-35-24(17-44-32)27-7-6-14-43-27/h6-7,10,12,14-17,22H,5,8-9,11,13H2,1-4H3,(H,33,38)(H,34,37)(H,35,36,39)/t22-/m0/s1
• InChIKey: GRCZUVBQZLCPRB-QFIPXVFZSA-N
• XLogP: 5.88
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?

The IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide (CID 110206878) is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide.

What is the SMILES notation for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?

The canonical SMILES for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(-c4cccs4)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?

The InChIKey is GRCZUVBQZLCPRB-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34N4O6S2/c1-18(37)34-22-11-9-19-15-26(40-2)30(41-3)31(42-4)29(19)20-10-12-23(25(38)16-21(20)22)33-13-5-8-28(39)36-32-35-24(17-44-32)27-7-6-14-43-27/h6-7,10,12,14-17,22H,5,8-9,11,13H2,1-4H3,(H,33,38)(H,34,37)(H,35,36,39)/t22-/m0/s1.

What are the key properties of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide has a molecular weight of 634.78 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 110206878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).