2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C23H26ClN3O4S3 — CID 143719917

About 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 143719917) has the molecular formula C23H26ClN3O4S3 and a molecular weight of 540.13 g/mol. Its IUPAC name is 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• PubChem CID: 143719917
• Molecular Formula: C23H26ClN3O4S3
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.08
• IUPAC Name: 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• SMILES: O=C(O)CSc1cnc(NC(=O)N(CCOCc2csc3ccc(Cl)cc23)C2CCCCC2)s1
• InChI: InChI=1S/C23H26ClN3O4S3/c24-16-6-7-19-18(10-16)15(13-32-19)12-31-9-8-27(17-4-2-1-3-5-17)23(30)26-22-25-11-21(34-22)33-14-20(28)29/h6-7,10-11,13,17H,1-5,8-9,12,14H2,(H,28,29)(H,25,26,30)
• InChIKey: OZVHYCYAKDUSKG-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 143719917) is 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1cnc(NC(=O)N(CCOCc2csc3ccc(Cl)cc23)C2CCCCC2)s1.

What is the InChIKey of 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The InChIKey is OZVHYCYAKDUSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S3/c24-16-6-7-19-18(10-16)15(13-32-19)12-31-9-8-27(17-4-2-1-3-5-17)23(30)26-22-25-11-21(34-22)33-14-20(28)29/h6-7,10-11,13,17H,1-5,8-9,12,14H2,(H,28,29)(H,25,26,30).

What are the key properties of 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 540.13 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 143719917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).