methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H31NO4S — CID 7028748

About methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7028748) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7028748
• Molecular Formula: C24H31NO4S
• Molecular Weight: 429.58 g/mol
• Exact Mass: 429.20
• IUPAC Name: methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC[C@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccc(C)c(C)c3)c2C(=O)OC)C1
• InChI: InChI=1S/C24H31NO4S/c1-6-16-9-11-18-20(13-16)30-23(21(18)24(27)28-5)25-22(26)19(7-2)29-17-10-8-14(3)15(4)12-17/h8,10,12,16,19H,6-7,9,11,13H2,1-5H3,(H,25,26)/t16-,19+/m0/s1
• InChIKey: WUVXBKQJODUBRR-QFBILLFUSA-N
• XLogP: 5.46
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7028748) is methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC[C@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccc(C)c(C)c3)c2C(=O)OC)C1.

What is the InChIKey of methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WUVXBKQJODUBRR-QFBILLFUSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-6-16-9-11-18-20(13-16)30-23(21(18)24(27)28-5)25-22(26)19(7-2)29-17-10-8-14(3)15(4)12-17/h8,10,12,16,19H,6-7,9,11,13H2,1-5H3,(H,25,26)/t16-,19+/m0/s1.

What are the key properties of methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7028748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).