[3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium

C24H33N4O3S+ — CID 146967287

IUPAC[3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium
SMILES[H]/N=C/C(C)=C([NH2+]C)c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)c2ccccc2)sc1C
InChIInChI=1S/C24H32N4O3S/c1-15(13-25)21(26-6)18-12-20(32-16(18)2)22(29)28-19(17-10-8-7-9-11-17)14-27-23(30)31-24(3,4)5/h7-13,19,25-26H,14H2,1-6H3,(H,27,30)(H,28,29)/p+1/b21-15?,25-13+
InChIKeyALSZMYOZYNDWRI-GNBHYBSQSA-O
MW457.62 g/mol
LogP3.63
Rot. Bonds8

About [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium

[3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium (PubChem CID 146967287) has the molecular formula C24H33N4O3S+ and a molecular weight of 457.62 g/mol. Its IUPAC name is [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium
PubChem CID146967287
Molecular FormulaC24H33N4O3S+
Molecular Weight457.62 g/mol
Exact Mass457.23
IUPAC Name[3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium
SMILES[H]/N=C/C(C)=C([NH2+]C)c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)c2ccccc2)sc1C
InChIInChI=1S/C24H32N4O3S/c1-15(13-25)21(26-6)18-12-20(32-16(18)2)22(29)28-19(17-10-8-7-9-11-17)14-27-23(30)31-24(3,4)5/h7-13,19,25-26H,14H2,1-6H3,(H,27,30)(H,28,29)/p+1/b21-15?,25-13+
InChIKeyALSZMYOZYNDWRI-GNBHYBSQSA-O
XLogP3.63
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(5-phenylthiophene-2-carbonyl)amino]propyl]carbamate
CID 177335630
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-(2H-pyrrol-4-yl)thiophene-2-carboxamide
CID 90821501
(Z)-3-[5-[[(2S)-1-amino-3-(4-fluorophenyl)propan-2-yl]carbamoyl]thiophen-3-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride
CID 136593752
tert-butyl N-[2-[(5-fluorosulfanylthiophene-2-carbonyl)amino]-3-phenylpropyl]carbamate
CID 143499401
[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-bromo-3-iminoprop-1-enyl]-methylazanium
CID 143734314
[(Z)-1-[5-[[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-imino-2-phenylprop-1-enyl]-methylazanium
CID 143734351
[(E)-1-[5-[[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium
CID 143734425
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-5-ethylthiophene-2-carboxamide
CID 144041170
[1-[5-[[1-Amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium
CID 147448184
[2-Bromo-1-[2-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]thiophen-3-yl]-3-iminoprop-1-enyl]-methylazanium
CID 163713568
[1-[5-[[1-Amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-fluoro-3-iminoprop-1-enyl]-methylazanium
CID 163877174
tert-butyl N-[2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]amino]ethyl]carbamate
CID 60218556

Frequently Asked Questions

What is the IUPAC name of [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium?
The IUPAC name of [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium (CID 146967287) is [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium.
What is the SMILES notation for [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium?
The canonical SMILES for [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium is [H]/N=C/C(C)=C([NH2+]C)c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)c2ccccc2)sc1C.
What is the InChIKey of [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium?
The InChIKey is ALSZMYOZYNDWRI-GNBHYBSQSA-O. The full InChI is InChI=1S/C24H32N4O3S/c1-15(13-25)21(26-6)18-12-20(32-16(18)2)22(29)28-19(17-10-8-7-9-11-17)14-27-23(30)31-24(3,4)5/h7-13,19,25-26H,14H2,1-6H3,(H,27,30)(H,28,29)/p+1/b21-15?,25-13+.
What are the key properties of [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium?
[3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium has a molecular weight of 457.62 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-imino-2-methyl-1-[2-methyl-5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoyl]thiophen-3-yl]prop-1-enyl]-methylazanium is sourced from PubChem (CID 146967287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).