[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium

C23H33N3O3S+2 — CID 9326576

IUPAC[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)[NH2+]C[C@H]1CCC[NH+]1CC
InChIInChI=1S/C23H31N3O3S/c1-4-26-13-9-12-18(26)15-24-16(3)21(27)25-22-19(23(28)29-5-2)14-20(30-22)17-10-7-6-8-11-17/h6-8,10-11,14,16,18,24H,4-5,9,12-13,15H2,1-3H3,(H,25,27)/p+2/t16-,18+/m0/s1
InChIKeyRELJNUHHANEZHV-FUHWJXTLSA-P
MW431.60 g/mol
LogP1.55
Rot. Bonds9

About [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium

[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium (PubChem CID 9326576) has the molecular formula C23H33N3O3S+2 and a molecular weight of 431.60 g/mol. Its IUPAC name is [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
PubChem CID9326576
Molecular FormulaC23H33N3O3S+2
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)[NH2+]C[C@H]1CCC[NH+]1CC
InChIInChI=1S/C23H31N3O3S/c1-4-26-13-9-12-18(26)15-24-16(3)21(27)25-22-19(23(28)29-5-2)14-20(30-22)17-10-7-6-8-11-17/h6-8,10-11,14,16,18,24H,4-5,9,12-13,15H2,1-3H3,(H,25,27)/p+2/t16-,18+/m0/s1
InChIKeyRELJNUHHANEZHV-FUHWJXTLSA-P
XLogP1.55
TPSA76.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
CID 9326565
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 112768859

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The IUPAC name of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium (CID 9326576) is [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium.
What is the SMILES notation for [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The canonical SMILES for [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)[NH2+]C[C@H]1CCC[NH+]1CC.
What is the InChIKey of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The InChIKey is RELJNUHHANEZHV-FUHWJXTLSA-P. The full InChI is InChI=1S/C23H31N3O3S/c1-4-26-13-9-12-18(26)15-24-16(3)21(27)25-22-19(23(28)29-5-2)14-20(30-22)17-10-7-6-8-11-17/h6-8,10-11,14,16,18,24H,4-5,9,12-13,15H2,1-3H3,(H,25,27)/p+2/t16-,18+/m0/s1.
What are the key properties of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium has a molecular weight of 431.60 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium is sourced from PubChem (CID 9326576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).