N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide

C26H31ClN2O5S — CID 50943010

About N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide (PubChem CID 50943010) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide
• PubChem CID: 50943010
• Molecular Formula: C26H31ClN2O5S
• Molecular Weight: 519.06 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide
• SMILES: COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)N1CCCCC1)CC2
• InChI: InChI=1S/C26H31ClN2O5S/c1-31-20-11-9-15-17(14-19(20)30)18(28-26(35)29-12-6-5-7-13-29)10-8-16-21(15)23(32-2)25(34-4)24(33-3)22(16)27/h9,11,14,18H,5-8,10,12-13H2,1-4H3,(H,28,35)/t18-/m0/s1
• InChIKey: OTQNMXKCVXKJDG-SFHVURJKSA-N
• XLogP: 4.75
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.06
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide?

The IUPAC name of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide (CID 50943010) is N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide.

What is the SMILES notation for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide?

The canonical SMILES for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide is COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)N1CCCCC1)CC2.

What is the InChIKey of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide?

The InChIKey is OTQNMXKCVXKJDG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c1-31-20-11-9-15-17(14-19(20)30)18(28-26(35)29-12-6-5-7-13-29)10-8-16-21(15)23(32-2)25(34-4)24(33-3)22(16)27/h9,11,14,18H,5-8,10,12-13H2,1-4H3,(H,28,35)/t18-/m0/s1.

What are the key properties of N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide?

N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide has a molecular weight of 519.06 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 50943010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).