N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide

C27H24N4OS2 — CID 23804419

About N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide

N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide (PubChem CID 23804419) has the molecular formula C27H24N4OS2 and a molecular weight of 484.65 g/mol. Its IUPAC name is N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide
• PubChem CID: 23804419
• Molecular Formula: C27H24N4OS2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.14
• IUPAC Name: N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide
• SMILES: N#Cc1cc2c(nc1SCCC(=O)Nc1sc3c(c1C#N)CCc1ccccc1-3)CCCCC2
• InChI: InChI=1S/C27H24N4OS2/c28-15-19-14-18-7-2-1-3-9-23(18)30-26(19)33-13-12-24(32)31-27-22(16-29)21-11-10-17-6-4-5-8-20(17)25(21)34-27/h4-6,8,14H,1-3,7,9-13H2,(H,31,32)
• InChIKey: PJFPSBFIEONSRG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide?

The IUPAC name of N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide (CID 23804419) is N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide is N#Cc1cc2c(nc1SCCC(=O)Nc1sc3c(c1C#N)CCc1ccccc1-3)CCCCC2.

What is the InChIKey of N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide?

The InChIKey is PJFPSBFIEONSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4OS2/c28-15-19-14-18-7-2-1-3-9-23(18)30-26(19)33-13-12-24(32)31-27-22(16-29)21-11-10-17-6-4-5-8-20(17)25(21)34-27/h4-6,8,14H,1-3,7,9-13H2,(H,31,32).

What are the key properties of N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide?

N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide has a molecular weight of 484.65 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 23804419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).