ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H27N3O3S — CID 1001159

About ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1001159) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 1001159
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc2c1CC[C@@H](CC)C2
• InChI: InChI=1S/C21H27N3O3S/c1-5-14-7-9-16-17(11-14)28-20(19(16)21(26)27-6-2)23-18(25)10-8-15-12-22-24(4)13(15)3/h8,10,12,14H,5-7,9,11H2,1-4H3,(H,23,25)/b10-8+/t14-/m1/s1
• InChIKey: AVJVQLJYWGXAKG-QSYFUGGGSA-N
• XLogP: 4.13
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1001159) is ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc2c1CC[C@@H](CC)C2.

What is the InChIKey of ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is AVJVQLJYWGXAKG-QSYFUGGGSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-5-14-7-9-16-17(11-14)28-20(19(16)21(26)27-6-2)23-18(25)10-8-15-12-22-24(4)13(15)3/h8,10,12,14H,5-7,9,11H2,1-4H3,(H,23,25)/b10-8+/t14-/m1/s1.

What are the key properties of ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1001159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).