2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide

C50H58N2O9S3 — CID 159033207

About 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide

2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide (PubChem CID 159033207) has the molecular formula C50H58N2O9S3 and a molecular weight of 927.22 g/mol. Its IUPAC name is 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
• PubChem CID: 159033207
• Molecular Formula: C50H58N2O9S3
• Molecular Weight: 927.22 g/mol
• Exact Mass: 926.33
• IUPAC Name: 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C1CC1C)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=S)cc1[C@@H](NC(=O)C1CC1C)CC2
• InChI: InChI=1S/C25H29NO5S.C25H29NO4S2/c1-13-10-16(13)25(28)26-18-8-6-14-11-20(29-2)23(30-3)24(31-4)22(14)15-7-9-21(32-5)19(27)12-17(15)18;1-13-10-16(13)25(27)26-18-8-6-14-11-19(28-2)23(29-3)24(30-4)22(14)15-7-9-21(32-5)20(31)12-17(15)18/h7,9,11-13,16,18H,6,8,10H2,1-5H3,(H,26,28);7,9,11-13,16,18H,6,8,10H2,1-5H3,(H,26,27)/t2*13?,16?,18-/m00/s1
• InChIKey: JVDGWMNZENYNEO-AMSTZQFPSA-N
• XLogP: 9.81
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.22
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide (CID 159033207) is 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C1CC1C)CC2.COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=S)cc1[C@@H](NC(=O)C1CC1C)CC2.

What is the InChIKey of 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide?

The InChIKey is JVDGWMNZENYNEO-AMSTZQFPSA-N. The full InChI is InChI=1S/C25H29NO5S.C25H29NO4S2/c1-13-10-16(13)25(28)26-18-8-6-14-11-20(29-2)23(30-3)24(31-4)22(14)15-7-9-21(32-5)19(27)12-17(15)18;1-13-10-16(13)25(27)26-18-8-6-14-11-19(28-2)23(29-3)24(30-4)22(14)15-7-9-21(32-5)20(31)12-17(15)18/h7,9,11-13,16,18H,6,8,10H2,1-5H3,(H,26,28);7,9,11-13,16,18H,6,8,10H2,1-5H3,(H,26,27)/t2*13?,16?,18-/m00/s1.

What are the key properties of 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide?

2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide has a molecular weight of 927.22 g/mol, XLogP of 9.81, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide;2-methyl-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159033207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).