2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide

C22H29N3O4S — CID 4270191

IUPAC2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide
SMILESCCOCCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C22H29N3O4S/c1-3-29-13-8-12-23-22(28)21(18-9-5-4-6-10-18)25(16-19-11-7-14-30-19)20(27)15-24-17(2)26/h4-7,9-11,14,21H,3,8,12-13,15-16H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyCMTXEHGJUOSCAV-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.50
Rot. Bonds12

About 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide

2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide (PubChem CID 4270191) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide
PubChem CID4270191
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide
SMILESCCOCCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C22H29N3O4S/c1-3-29-13-8-12-23-22(28)21(18-9-5-4-6-10-18)25(16-19-11-7-14-30-19)20(27)15-24-17(2)26/h4-7,9-11,14,21H,3,8,12-13,15-16H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyCMTXEHGJUOSCAV-UHFFFAOYSA-N
XLogP2.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide?
The IUPAC name of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide (CID 4270191) is 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide is CCOCCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)CNC(C)=O.
What is the InChIKey of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide?
The InChIKey is CMTXEHGJUOSCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-3-29-13-8-12-23-22(28)21(18-9-5-4-6-10-18)25(16-19-11-7-14-30-19)20(27)15-24-17(2)26/h4-7,9-11,14,21H,3,8,12-13,15-16H2,1-2H3,(H,23,28)(H,24,26).
What are the key properties of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide?
2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide has a molecular weight of 431.56 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide is sourced from PubChem (CID 4270191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).