butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H27NO7S — CID 19463971

About butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19463971) has the molecular formula C26H27NO7S and a molecular weight of 497.57 g/mol. Its IUPAC name is butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19463971
• Molecular Formula: C26H27NO7S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.15
• IUPAC Name: butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)sc2c1CCCC2
• InChI: InChI=1S/C26H27NO7S/c1-3-15(2)33-26(29)23-18-6-4-5-7-22(18)35-25(23)27-24(28)20-11-9-17(34-20)13-30-16-8-10-19-21(12-16)32-14-31-19/h8-12,15H,3-7,13-14H2,1-2H3,(H,27,28)
• InChIKey: WVLCTGZPPOHJGV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19463971) is butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)sc2c1CCCC2.

What is the InChIKey of butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WVLCTGZPPOHJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7S/c1-3-15(2)33-26(29)23-18-6-4-5-7-22(18)35-25(23)27-24(28)20-11-9-17(34-20)13-30-16-8-10-19-21(12-16)32-14-31-19/h8-12,15H,3-7,13-14H2,1-2H3,(H,27,28).

What are the key properties of butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 2-[[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19463971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).