[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium

C23H34N3O3S+ — CID 8923331

IUPAC[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH2+][C@@H](c1ccc(C(C)C)cc1)C(C)C
InChIInChI=1S/C23H33N3O3S/c1-7-29-23(28)18-17(20(22(27)25-6)30-21(18)24)12-26-19(14(4)5)16-10-8-15(9-11-16)13(2)3/h8-11,13-14,19,26H,7,12,24H2,1-6H3,(H,25,27)/p+1/t19-/m1/s1
InChIKeyQMRSFPZOZIOWHC-LJQANCHMSA-O
MW432.61 g/mol
LogP3.45
Rot. Bonds9

About [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium

[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium (PubChem CID 8923331) has the molecular formula C23H34N3O3S+ and a molecular weight of 432.61 g/mol. Its IUPAC name is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium.

Molecular Properties

Compound Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
PubChem CID8923331
Molecular FormulaC23H34N3O3S+
Molecular Weight432.61 g/mol
Exact Mass432.23
IUPAC Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH2+][C@@H](c1ccc(C(C)C)cc1)C(C)C
InChIInChI=1S/C23H33N3O3S/c1-7-29-23(28)18-17(20(22(27)25-6)30-21(18)24)12-26-19(14(4)5)16-10-8-15(9-11-16)13(2)3/h8-11,13-14,19,26H,7,12,24H2,1-6H3,(H,25,27)/p+1/t19-/m1/s1
InChIKeyQMRSFPZOZIOWHC-LJQANCHMSA-O
XLogP3.45
TPSA98.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9368975
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
ethyl 2-amino-4-[[2-(2-chlorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8632800
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766
ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8929818
ethyl 2-amino-4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9251066
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
ethyl 2-amino-5-(methylcarbamoyl)-4-(3-thiophen-3-ylpropanoyloxymethyl)thiophene-3-carboxylate
CID 8654775
ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8553316
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate
CID 8606996

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium?
The IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium (CID 8923331) is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium.
What is the SMILES notation for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium?
The canonical SMILES for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium is CCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH2+][C@@H](c1ccc(C(C)C)cc1)C(C)C.
What is the InChIKey of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium?
The InChIKey is QMRSFPZOZIOWHC-LJQANCHMSA-O. The full InChI is InChI=1S/C23H33N3O3S/c1-7-29-23(28)18-17(20(22(27)25-6)30-21(18)24)12-26-19(14(4)5)16-10-8-15(9-11-16)13(2)3/h8-11,13-14,19,26H,7,12,24H2,1-6H3,(H,25,27)/p+1/t19-/m1/s1.
What are the key properties of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium?
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium has a molecular weight of 432.61 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium is sourced from PubChem (CID 8923331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).