(6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H29FN2O5S2 — CID 27350110

About (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 27350110) has the molecular formula C24H29FN2O5S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 27350110
• Molecular Formula: C24H29FN2O5S2
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.15
• IUPAC Name: (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC[C@@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2
• InChI: InChI=1S/C24H29FN2O5S2/c1-3-18(32-19-7-5-4-6-17(19)25)22(28)27-24-21(16-9-8-14(2)12-20(16)33-24)23(29)26-15-10-11-34(30,31)13-15/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,26,29)(H,27,28)/t14-,15-,18-/m1/s1
• InChIKey: LSKOVUQFPQZCOW-IIDMSEBBSA-N
• XLogP: 3.72
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 27350110) is (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC[C@@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2.

What is the InChIKey of (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is LSKOVUQFPQZCOW-IIDMSEBBSA-N. The full InChI is InChI=1S/C24H29FN2O5S2/c1-3-18(32-19-7-5-4-6-17(19)25)22(28)27-24-21(16-9-8-14(2)12-20(16)33-24)23(29)26-15-10-11-34(30,31)13-15/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,26,29)(H,27,28)/t14-,15-,18-/m1/s1.

What are the key properties of (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(2R)-2-(2-fluorophenoxy)butanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 27350110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).