(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide

C22H20N4O5S — CID 30862580

About (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (PubChem CID 30862580) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
• PubChem CID: 30862580
• Molecular Formula: C22H20N4O5S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.12
• IUPAC Name: (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
• SMILES: O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NCc1ccco1)CSC2
• InChI: InChI=1S/C22H20N4O5S/c27-20(6-4-14-3-5-18-19(8-14)31-13-30-18)24-22-16-11-32-12-17(16)25-26(22)10-21(28)23-9-15-2-1-7-29-15/h1-8H,9-13H2,(H,23,28)(H,24,27)/b6-4-
• InChIKey: RAUPBALNWVRFCE-XQRVVYSFSA-N
• XLogP: 2.92
• TPSA: 107.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	2.92
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 (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?

The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (CID 30862580) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide.

What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?

The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NCc1ccco1)CSC2.

What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?

The InChIKey is RAUPBALNWVRFCE-XQRVVYSFSA-N. The full InChI is InChI=1S/C22H20N4O5S/c27-20(6-4-14-3-5-18-19(8-14)31-13-30-18)24-22-16-11-32-12-17(16)25-26(22)10-21(28)23-9-15-2-1-7-29-15/h1-8H,9-13H2,(H,23,28)(H,24,27)/b6-4-.

What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?

(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide has a molecular weight of 452.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 30862580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).