N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide

C42H65NO6S — CID 71057539

About N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide

N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide (PubChem CID 71057539) has the molecular formula C42H65NO6S and a molecular weight of 712.05 g/mol. Its IUPAC name is N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide
• PubChem CID: 71057539
• Molecular Formula: C42H65NO6S
• Molecular Weight: 712.05 g/mol
• Exact Mass: 711.45
• IUPAC Name: N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide
• SMILES: CCCCOCC1CC(c2cc(CC3Cc4ccccc4S3)ccc2OCCNC(C)=O)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C42H65NO6S/c1-6-10-21-45-30-34-29-37(41(48-23-12-8-3)42(49-24-13-9-4)40(34)47-22-11-7-2)36-27-32(18-19-38(36)46-25-20-43-31(5)44)26-35-28-33-16-14-15-17-39(33)50-35/h14-19,27,34-35,37,40-42H,6-13,20-26,28-30H2,1-5H3,(H,43,44)/t34?,35?,37?,40-,41+,42?/m1/s1
• InChIKey: DVAWIDFTZBDFGG-BEIHEBJTSA-N
• XLogP: 8.94
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.05
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide?

The IUPAC name of N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide (CID 71057539) is N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide.

What is the SMILES notation for N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide?

The canonical SMILES for N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide is CCCCOCC1CC(c2cc(CC3Cc4ccccc4S3)ccc2OCCNC(C)=O)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC.

What is the InChIKey of N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide?

The InChIKey is DVAWIDFTZBDFGG-BEIHEBJTSA-N. The full InChI is InChI=1S/C42H65NO6S/c1-6-10-21-45-30-34-29-37(41(48-23-12-8-3)42(49-24-13-9-4)40(34)47-22-11-7-2)36-27-32(18-19-38(36)46-25-20-43-31(5)44)26-35-28-33-16-14-15-17-39(33)50-35/h14-19,27,34-35,37,40-42H,6-13,20-26,28-30H2,1-5H3,(H,43,44)/t34?,35?,37?,40-,41+,42?/m1/s1.

What are the key properties of N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide?

N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide has a molecular weight of 712.05 g/mol, XLogP of 8.94, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide is sourced from PubChem (CID 71057539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).