[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate

C22H21N3O4S — CID 71604103

IUPAC[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate
SMILESNCC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(COC(=O)c2ccsc2)cc1
InChIInChI=1S/C22H21N3O4S/c23-11-19(21(27)25-18-7-5-16(6-8-18)20(24)26)15-3-1-14(2-4-15)12-29-22(28)17-9-10-30-13-17/h1-10,13,19H,11-12,23H2,(H2,24,26)(H,25,27)
InChIKeyMUZDNTASDMUNKB-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.88
Rot. Bonds8

About [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate

[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate (PubChem CID 71604103) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate.

Molecular Properties

Compound Name[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate
PubChem CID71604103
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate
SMILESNCC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(COC(=O)c2ccsc2)cc1
InChIInChI=1S/C22H21N3O4S/c23-11-19(21(27)25-18-7-5-16(6-8-18)20(24)26)15-3-1-14(2-4-15)12-29-22(28)17-9-10-30-13-17/h1-10,13,19H,11-12,23H2,(H2,24,26)(H,25,27)
InChIKeyMUZDNTASDMUNKB-UHFFFAOYSA-N
XLogP2.88
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate?
The IUPAC name of [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate (CID 71604103) is [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate.
What is the SMILES notation for [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate?
The canonical SMILES for [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate is NCC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(COC(=O)c2ccsc2)cc1.
What is the InChIKey of [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate?
The InChIKey is MUZDNTASDMUNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c23-11-19(21(27)25-18-7-5-16(6-8-18)20(24)26)15-3-1-14(2-4-15)12-29-22(28)17-9-10-30-13-17/h1-10,13,19H,11-12,23H2,(H2,24,26)(H,25,27).
What are the key properties of [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate?
[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl thiophene-3-carboxylate is sourced from PubChem (CID 71604103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).