2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C20H20N2O4S — CID 1008932

About 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 1008932) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• PubChem CID: 1008932
• Molecular Formula: C20H20N2O4S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.11
• IUPAC Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• SMILES: NC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CCCCC2
• InChI: InChI=1S/C20H20N2O4S/c21-19(24)18-13-4-2-1-3-5-16(13)27-20(18)22-17(23)9-7-12-6-8-14-15(10-12)26-11-25-14/h6-10H,1-5,11H2,(H2,21,24)(H,22,23)/b9-7+
• InChIKey: BJAMHOXCRQAUNC-VQHVLOKHSA-N
• XLogP: 3.50
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The IUPAC name of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 1008932) is 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

What is the SMILES notation for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The canonical SMILES for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CCCCC2.

What is the InChIKey of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

The InChIKey is BJAMHOXCRQAUNC-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20N2O4S/c21-19(24)18-13-4-2-1-3-5-16(13)27-20(18)22-17(23)9-7-12-6-8-14-15(10-12)26-11-25-14/h6-10H,1-5,11H2,(H2,21,24)(H,22,23)/b9-7+.

What are the key properties of 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?

2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1008932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).