[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium

C20H26N3O2S+ — CID 7987722

About [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium

[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (PubChem CID 7987722) has the molecular formula C20H26N3O2S+ and a molecular weight of 372.51 g/mol. Its IUPAC name is [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
• PubChem CID: 7987722
• Molecular Formula: C20H26N3O2S+
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.17
• IUPAC Name: [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
• SMILES: Cc1ccc(C[NH+](C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)o1
• InChI: InChI=1S/C20H25N3O2S/c1-14-8-9-15(25-14)13-23(2)11-10-19(24)22-20-17(12-21)16-6-4-3-5-7-18(16)26-20/h8-9H,3-7,10-11,13H2,1-2H3,(H,22,24)/p+1
• InChIKey: RZGPXJPZEZEREC-UHFFFAOYSA-O
• XLogP: 2.83
• TPSA: 70.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?

The IUPAC name of [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (CID 7987722) is [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.

What is the SMILES notation for [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?

The canonical SMILES for [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium is Cc1ccc(C[NH+](C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)o1.

What is the InChIKey of [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?

The InChIKey is RZGPXJPZEZEREC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O2S/c1-14-8-9-15(25-14)13-23(2)11-10-19(24)22-20-17(12-21)16-6-4-3-5-7-18(16)26-20/h8-9H,3-7,10-11,13H2,1-2H3,(H,22,24)/p+1.

What are the key properties of [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?

[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium has a molecular weight of 372.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium is sourced from PubChem (CID 7987722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).