(2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium

C25H29ClFN6O4S2+ — CID 173209073

IUPAC(2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium
SMILESCC(=CS(=O)(=O)N[C@H]1CCN(c2ccc(-n3ccnc3C[N+](C)(C)CC(N)=O)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C25H28ClFN6O4S2/c1-16(21-6-7-22(26)38-21)15-39(36,37)30-19-8-10-32(25(19)35)20-5-4-17(12-18(20)27)31-11-9-29-24(31)14-33(2,3)13-23(28)34/h4-7,9,11-12,15,19,30H,8,10,13-14H2,1-3H3,(H-,28,34)/p+1/t19-/m0/s1
InChIKeyOIRGDCIOKARUKY-IBGZPJMESA-O
MW596.13 g/mol
LogP2.87
Rot. Bonds10

About (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium

(2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium (PubChem CID 173209073) has the molecular formula C25H29ClFN6O4S2+ and a molecular weight of 596.13 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium.

Molecular Properties

Compound Name(2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium
PubChem CID173209073
Molecular FormulaC25H29ClFN6O4S2+
Molecular Weight596.13 g/mol
Exact Mass595.14
IUPAC Name(2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium
SMILESCC(=CS(=O)(=O)N[C@H]1CCN(c2ccc(-n3ccnc3C[N+](C)(C)CC(N)=O)cc2F)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C25H28ClFN6O4S2/c1-16(21-6-7-22(26)38-21)15-39(36,37)30-19-8-10-32(25(19)35)20-5-4-17(12-18(20)27)31-11-9-29-24(31)14-33(2,3)13-23(28)34/h4-7,9,11-12,15,19,30H,8,10,13-14H2,1-3H3,(H-,28,34)/p+1/t19-/m0/s1
InChIKeyOIRGDCIOKARUKY-IBGZPJMESA-O
XLogP2.87
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.13
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
CID 11712273
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 126962513
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 21114283
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[(2S)-3-[2-[(3-fluoropyrrolidin-1-yl)methyl]imidazol-1-yl]butan-2-yl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 142974596
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 21114336
N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide
CID 126962494
4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 69219592
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422663
3-amino-1-[2-fluoro-4-(2-propylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 142974599
2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-(dimethylamino)propan-2-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422669
benzyl 4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 58957175
4-[(3S)-3-[[(Z)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[2-(dimethylamino)ethyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 69219905

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium?
The IUPAC name of (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium (CID 173209073) is (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium.
What is the SMILES notation for (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium?
The canonical SMILES for (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium is CC(=CS(=O)(=O)N[C@H]1CCN(c2ccc(-n3ccnc3C[N+](C)(C)CC(N)=O)cc2F)C1=O)c1ccc(Cl)s1.
What is the InChIKey of (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium?
The InChIKey is OIRGDCIOKARUKY-IBGZPJMESA-O. The full InChI is InChI=1S/C25H28ClFN6O4S2/c1-16(21-6-7-22(26)38-21)15-39(36,37)30-19-8-10-32(25(19)35)20-5-4-17(12-18(20)27)31-11-9-29-24(31)14-33(2,3)13-23(28)34/h4-7,9,11-12,15,19,30H,8,10,13-14H2,1-3H3,(H-,28,34)/p+1/t19-/m0/s1.
What are the key properties of (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium?
(2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium has a molecular weight of 596.13 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)-[[1-[4-[(3S)-3-[2-(5-chlorothiophen-2-yl)prop-1-enylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl]-dimethylazanium is sourced from PubChem (CID 173209073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).