[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium

C18H22F2N3O3S+ — CID 9368975

IUPAC[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH2+][C@H](C)c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O3S/c1-4-26-18(25)14-12(15(17(24)22-3)27-16(14)21)8-23-9(2)11-6-5-10(19)7-13(11)20/h5-7,9,23H,4,8,21H2,1-3H3,(H,22,24)/p+1/t9-/m1/s1
InChIKeyREALBIVEIAPDDB-SECBINFHSA-O
MW398.46 g/mol
LogP1.97
Rot. Bonds7

About [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium

[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium (PubChem CID 9368975) has the molecular formula C18H22F2N3O3S+ and a molecular weight of 398.46 g/mol. Its IUPAC name is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
PubChem CID9368975
Molecular FormulaC18H22F2N3O3S+
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH2+][C@H](C)c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O3S/c1-4-26-18(25)14-12(15(17(24)22-3)27-16(14)21)8-23-9(2)11-6-5-10(19)7-13(11)20/h5-7,9,23H,4,8,21H2,1-3H3,(H,22,24)/p+1/t9-/m1/s1
InChIKeyREALBIVEIAPDDB-SECBINFHSA-O
XLogP1.97
TPSA98.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.97
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)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923331
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9370480
ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8553316
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9349386
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
ethyl 2-amino-4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9251066
ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766
ethyl 2-amino-5-(methylcarbamoyl)-4-[(4-methylpiperidin-1-yl)methyl]thiophene-3-carboxylate
CID 8543423
ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8929818

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium (CID 9368975) is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium is CCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH2+][C@H](C)c1ccc(F)cc1F.
What is the InChIKey of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
The InChIKey is REALBIVEIAPDDB-SECBINFHSA-O. The full InChI is InChI=1S/C18H21F2N3O3S/c1-4-26-18(25)14-12(15(17(24)22-3)27-16(14)21)8-23-9(2)11-6-5-10(19)7-13(11)20/h5-7,9,23H,4,8,21H2,1-3H3,(H,22,24)/p+1/t9-/m1/s1.
What are the key properties of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium has a molecular weight of 398.46 g/mol, XLogP of 1.97, 7 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)-1-(2,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9368975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).