[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium

C19H25N2O3S+ — CID 2097677

IUPAC[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH2+][C@@H](C)CC
InChIInChI=1S/C19H24N2O3S/c1-4-13(3)20-12-17(22)21-18-15(19(23)24-5-2)11-16(25-18)14-9-7-6-8-10-14/h6-11,13,20H,4-5,12H2,1-3H3,(H,21,22)/p+1/t13-/m0/s1
InChIKeyOJTKPZPGHSNOJW-ZDUSSCGKSA-O
MW361.49 g/mol
LogP2.89
Rot. Bonds8

About [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium

[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium (PubChem CID 2097677) has the molecular formula C19H25N2O3S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
PubChem CID2097677
Molecular FormulaC19H25N2O3S+
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH2+][C@@H](C)CC
InChIInChI=1S/C19H24N2O3S/c1-4-13(3)20-12-17(22)21-18-15(19(23)24-5-2)11-16(25-18)14-9-7-6-8-10-14/h6-11,13,20H,4-5,12H2,1-3H3,(H,21,22)/p+1/t13-/m0/s1
InChIKeyOJTKPZPGHSNOJW-ZDUSSCGKSA-O
XLogP2.89
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(2R)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097675
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
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-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
ethyl 5-phenyl-2-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 35569915
ethyl 2-[[(2S)-2-[[2-(methylamino)-2-oxoethyl]amino]propanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 8771924
ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8919074
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium (CID 2097677) is [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH2+][C@@H](C)CC.
What is the InChIKey of [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
The InChIKey is OJTKPZPGHSNOJW-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H24N2O3S/c1-4-13(3)20-12-17(22)21-18-15(19(23)24-5-2)11-16(25-18)14-9-7-6-8-10-14/h6-11,13,20H,4-5,12H2,1-3H3,(H,21,22)/p+1/t13-/m0/s1.
What are the key properties of [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium?
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium has a molecular weight of 361.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 2097677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).