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

C26H29NO6S — CID 19467546

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

butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19467546) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19467546
• Molecular Formula: C26H29NO6S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.17
• IUPAC Name: butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccccc3OC)o2)sc2c1CCCC2
• InChI: InChI=1S/C26H29NO6S/c1-4-16(2)32-26(29)23-18-9-5-8-12-22(18)34-25(23)27-24(28)21-14-13-17(33-21)15-31-20-11-7-6-10-19(20)30-3/h6-7,10-11,13-14,16H,4-5,8-9,12,15H2,1-3H3,(H,27,28)
• InChIKey: SJVJUBNXPGOUPI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 87.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19467546) is butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)OC(=O)c1c(NC(=O)c2ccc(COc3ccccc3OC)o2)sc2c1CCCC2.

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

The InChIKey is SJVJUBNXPGOUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-4-16(2)32-26(29)23-18-9-5-8-12-22(18)34-25(23)27-24(28)21-14-13-17(33-21)15-31-20-11-7-6-10-19(20)30-3/h6-7,10-11,13-14,16H,4-5,8-9,12,15H2,1-3H3,(H,27,28).

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

butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19467546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).