[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium

C18H24N3O3S+ — CID 9494947

IUPAC[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2sccc2C(N)=O)cc1
InChIInChI=1S/C18H23N3O3S/c1-4-24-14-7-5-13(6-8-14)11-21(3)12(2)17(23)20-18-15(16(19)22)9-10-25-18/h5-10,12H,4,11H2,1-3H3,(H2,19,22)(H,20,23)/p+1/t12-/m0/s1
InChIKeyIKGVULIKWZNSOF-LBPRGKRZSA-O
MW362.48 g/mol
LogP1.29
Rot. Bonds8

About [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium (PubChem CID 9494947) has the molecular formula C18H24N3O3S+ and a molecular weight of 362.48 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
PubChem CID9494947
Molecular FormulaC18H24N3O3S+
Molecular Weight362.48 g/mol
Exact Mass362.15
IUPAC Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2sccc2C(N)=O)cc1
InChIInChI=1S/C18H23N3O3S/c1-4-24-14-7-5-13(6-8-14)11-21(3)12(2)17(23)20-18-15(16(19)22)9-10-25-18/h5-10,12H,4,11H2,1-3H3,(H2,19,22)(H,20,23)/p+1/t12-/m0/s1
InChIKeyIKGVULIKWZNSOF-LBPRGKRZSA-O
XLogP1.29
TPSA85.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521866
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494768
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8515355
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8798946
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494909
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419469
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494899
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 26767677
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 55416907
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028906
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985455

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium (CID 9494947) is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2sccc2C(N)=O)cc1.
What is the InChIKey of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The InChIKey is IKGVULIKWZNSOF-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H23N3O3S/c1-4-24-14-7-5-13(6-8-14)11-21(3)12(2)17(23)20-18-15(16(19)22)9-10-25-18/h5-10,12H,4,11H2,1-3H3,(H2,19,22)(H,20,23)/p+1/t12-/m0/s1.
What are the key properties of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium has a molecular weight of 362.48 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9494947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).