ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H35N3O5S — CID 30729493

About ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 30729493) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 30729493
• Molecular Formula: C27H35N3O5S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.23
• IUPAC Name: ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C27H35N3O5S/c1-4-33-27(32)24-20-7-5-17(2)13-23(20)36-26(24)28-25(31)18(3)30-11-9-29(10-12-30)15-19-6-8-21-22(14-19)35-16-34-21/h6,8,14,17-18H,4-5,7,9-13,15-16H2,1-3H3,(H,28,31)/t17-,18+/m0/s1
• InChIKey: FDNJXZBLQQCJPX-ZWKOTPCHSA-N
• XLogP: 3.92
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 30729493) is ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CC[C@H](C)C2.

What is the InChIKey of ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is FDNJXZBLQQCJPX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-4-33-27(32)24-20-7-5-17(2)13-23(20)36-26(24)28-25(31)18(3)30-11-9-29(10-12-30)15-19-6-8-21-22(14-19)35-16-34-21/h6,8,14,17-18H,4-5,7,9-13,15-16H2,1-3H3,(H,28,31)/t17-,18+/m0/s1.

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

ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 30729493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).