[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate

C23H23N5O4S — CID 66944083

About [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate

[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate (PubChem CID 66944083) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 66944083
• Molecular Formula: C23H23N5O4S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.15
• IUPAC Name: [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate
• SMILES: Cn1nccc1CNC(=O)OCC1CCc2c(sc(NC(=O)C=Cc3ccoc3)c2C#N)C1
• InChI: InChI=1S/C23H23N5O4S/c1-28-17(6-8-26-28)12-25-23(30)32-14-16-2-4-18-19(11-24)22(33-20(18)10-16)27-21(29)5-3-15-7-9-31-13-15/h3,5-9,13,16H,2,4,10,12,14H2,1H3,(H,25,30)(H,27,29)
• InChIKey: KJJLAXXBEUTZDH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 122.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate (CID 66944083) is [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate.

What is the SMILES notation for [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate is Cn1nccc1CNC(=O)OCC1CCc2c(sc(NC(=O)C=Cc3ccoc3)c2C#N)C1.

What is the InChIKey of [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate?

The InChIKey is KJJLAXXBEUTZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-28-17(6-8-26-28)12-25-23(30)32-14-16-2-4-18-19(11-24)22(33-20(18)10-16)27-21(29)5-3-15-7-9-31-13-15/h3,5-9,13,16H,2,4,10,12,14H2,1H3,(H,25,30)(H,27,29).

What are the key properties of [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate?

[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate has a molecular weight of 465.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 66944083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).