6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid

C33H43N3O5S — CID 147086465

About 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid

6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 147086465) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid
• PubChem CID: 147086465
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid
• SMILES: CCN(C(=O)Cn1c(C(=O)CCC2CCC(C(=O)NCCCCCC(=O)O)CC2)cc2sccc21)c1cccc(C)c1
• InChI: InChI=1S/C33H43N3O5S/c1-3-35(26-9-7-8-23(2)20-26)31(38)22-36-27-17-19-42-30(27)21-28(36)29(37)16-13-24-11-14-25(15-12-24)33(41)34-18-6-4-5-10-32(39)40/h7-9,17,19-21,24-25H,3-6,10-16,18,22H2,1-2H3,(H,34,41)(H,39,40)
• InChIKey: BHYBBJCMFLZAMJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid (CID 147086465) is 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid is CCN(C(=O)Cn1c(C(=O)CCC2CCC(C(=O)NCCCCCC(=O)O)CC2)cc2sccc21)c1cccc(C)c1.

What is the InChIKey of 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid?

The InChIKey is BHYBBJCMFLZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-3-35(26-9-7-8-23(2)20-26)31(38)22-36-27-17-19-42-30(27)21-28(36)29(37)16-13-24-11-14-25(15-12-24)33(41)34-18-6-4-5-10-32(39)40/h7-9,17,19-21,24-25H,3-6,10-16,18,22H2,1-2H3,(H,34,41)(H,39,40).

What are the key properties of 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid?

6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 593.79 g/mol, XLogP of 6.59, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 147086465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).