tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid

C33H32ClN5O6S — CID 68959753

About tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid

tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid (PubChem CID 68959753) has the molecular formula C33H32ClN5O6S and a molecular weight of 662.17 g/mol. Its IUPAC name is tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid
• PubChem CID: 68959753
• Molecular Formula: C33H32ClN5O6S
• Molecular Weight: 662.17 g/mol
• Exact Mass: 661.18
• IUPAC Name: tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid
• SMILES: COCOc1ccc(Cl)cc1-c1cc(-c2cccc(NC(=O)CCN(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2cccs2)n1
• InChI: InChI=1S/C33H32ClN5O6S/c1-33(2,3)39(32(42)43)13-12-29(40)36-22-8-5-7-20(15-22)23-17-26(24-16-21(34)10-11-27(24)45-19-44-4)37-30(25(23)18-35)38-31(41)28-9-6-14-46-28/h5-11,14-17H,12-13,19H2,1-4H3,(H,36,40)(H,42,43)(H,37,38,41)
• InChIKey: WYSNAYKRYDCYKR-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 153.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.17
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid (CID 68959753) is tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid is COCOc1ccc(Cl)cc1-c1cc(-c2cccc(NC(=O)CCN(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2cccs2)n1.

What is the InChIKey of tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid?

The InChIKey is WYSNAYKRYDCYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O6S/c1-33(2,3)39(32(42)43)13-12-29(40)36-22-8-5-7-20(15-22)23-17-26(24-16-21(34)10-11-27(24)45-19-44-4)37-30(25(23)18-35)38-31(41)28-9-6-14-46-28/h5-11,14-17H,12-13,19H2,1-4H3,(H,36,40)(H,42,43)(H,37,38,41).

What are the key properties of tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid?

tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid has a molecular weight of 662.17 g/mol, XLogP of 7.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[3-[6-[5-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(thiophene-2-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 68959753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).