ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C19H23N3O6S — CID 7521840

About ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7521840) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• PubChem CID: 7521840
• Molecular Formula: C19H23N3O6S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.13
• IUPAC Name: ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• SMILES: CCOC(=O)NC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C19H23N3O6S/c1-3-28-19(27)21-17(26)16-11-5-4-10(2)8-12(11)29-18(16)20-13(23)9-22-14(24)6-7-15(22)25/h10H,3-9H2,1-2H3,(H,20,23)(H,21,26,27)/t10-/m1/s1
• InChIKey: WJTMWICHWFBPSO-SNVBAGLBSA-N
• XLogP: 1.85
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The IUPAC name of ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7521840) is ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

What is the SMILES notation for ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The canonical SMILES for ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CC[C@@H](C)C2.

What is the InChIKey of ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The InChIKey is WJTMWICHWFBPSO-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-3-28-19(27)21-17(26)16-11-5-4-10(2)8-12(11)29-18(16)20-13(23)9-22-14(24)6-7-15(22)25/h10H,3-9H2,1-2H3,(H,20,23)(H,21,26,27)/t10-/m1/s1.

What are the key properties of ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 421.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).