2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide

C22H28ClN3O4S — CID 12005059

IUPAC2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C22H28ClN3O4S/c1-3-30-12-5-11-24-22(29)21(17-7-9-18(23)10-8-17)26(15-19-6-4-13-31-19)20(28)14-25-16(2)27/h4,6-10,13,21H,3,5,11-12,14-15H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyNMPNCDYRCHWNRZ-UHFFFAOYSA-N
MW466.00 g/mol
LogP3.15
Rot. Bonds12

About 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide

2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide (PubChem CID 12005059) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide
PubChem CID12005059
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C22H28ClN3O4S/c1-3-30-12-5-11-24-22(29)21(17-7-9-18(23)10-8-17)26(15-19-6-4-13-31-19)20(28)14-25-16(2)27/h4,6-10,13,21H,3,5,11-12,14-15H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyNMPNCDYRCHWNRZ-UHFFFAOYSA-N
XLogP3.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.15
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]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide (CID 12005059) is 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1cccs1)C(=O)CNC(C)=O.
What is the InChIKey of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide?
The InChIKey is NMPNCDYRCHWNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-3-30-12-5-11-24-22(29)21(17-7-9-18(23)10-8-17)26(15-19-6-4-13-31-19)20(28)14-25-16(2)27/h4,6-10,13,21H,3,5,11-12,14-15H2,1-2H3,(H,24,29)(H,25,27).
What are the key properties of 2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide?
2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide has a molecular weight of 466.00 g/mol, XLogP of 3.15, 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]-2-(4-chlorophenyl)-N-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 12005059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).