2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide

C29H37N3O6S — CID 163080568

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide (PubChem CID 163080568) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide
• PubChem CID: 163080568
• Molecular Formula: C29H37N3O6S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide
• SMILES: C=CCNC(=O)C(CCSC)Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C29H37N3O6S/c1-7-13-30-29(35)23(12-14-39-6)32-22-11-9-19-20(16-24(22)34)21(31-17(2)33)10-8-18-15-25(36-3)27(37-4)28(38-5)26(18)19/h7,9,11,15-16,21,23H,1,8,10,12-14H2,2-6H3,(H,30,35)(H,31,33)(H,32,34)
• InChIKey: YRKCOWQJVAZYFT-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide (CID 163080568) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide.

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

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide is C=CCNC(=O)C(CCSC)Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

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

The InChIKey is YRKCOWQJVAZYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-7-13-30-29(35)23(12-14-39-6)32-22-11-9-19-20(16-24(22)34)21(31-17(2)33)10-8-18-15-25(36-3)27(37-4)28(38-5)26(18)19/h7,9,11,15-16,21,23H,1,8,10,12-14H2,2-6H3,(H,30,35)(H,31,33)(H,32,34).

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide has a molecular weight of 555.70 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide is sourced from PubChem (CID 163080568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).