(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide

C14H15BrClFN4O2S — CID 155039358

IUPAC(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide
SMILESC=C(Cl)N(C)/N=C(\Br)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1ccsc1F
InChIInChI=1S/C14H15BrClFN4O2S/c1-7(16)21(3)19-11(15)8-6-20(2)14(23)10(8)13(22)18-9-4-5-24-12(9)17/h4-5,8,10H,1,6H2,2-3H3,(H,18,22)/b19-11-/t8-,10-/m0/s1
InChIKeyRDPBCOHGLXLBCO-JLGUDTAVSA-N
MW437.72 g/mol
LogP2.88
Rot. Bonds5

About (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide

(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide (PubChem CID 155039358) has the molecular formula C14H15BrClFN4O2S and a molecular weight of 437.72 g/mol. Its IUPAC name is (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide.

Molecular Properties

Compound Name(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide
PubChem CID155039358
Molecular FormulaC14H15BrClFN4O2S
Molecular Weight437.72 g/mol
Exact Mass435.98
IUPAC Name(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide
SMILESC=C(Cl)N(C)/N=C(\Br)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1ccsc1F
InChIInChI=1S/C14H15BrClFN4O2S/c1-7(16)21(3)19-11(15)8-6-20(2)14(23)10(8)13(22)18-9-4-5-24-12(9)17/h4-5,8,10H,1,6H2,2-3H3,(H,18,22)/b19-11-/t8-,10-/m0/s1
InChIKeyRDPBCOHGLXLBCO-JLGUDTAVSA-N
XLogP2.88
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-[(1E)-3-bromo-1-chloro-1-(dimethylamino)buta-1,3-dien-2-yl]-N-(2-fluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055069
(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-(2-fluorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617860
(3S,4S)-4-[(1E)-3-bromo-1-chloro-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154673357
(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155039354
(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055225
(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617893
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411677
(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134412230
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452

Frequently Asked Questions

What is the IUPAC name of (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide?
The IUPAC name of (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide (CID 155039358) is (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide.
What is the SMILES notation for (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide?
The canonical SMILES for (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide is C=C(Cl)N(C)/N=C(\Br)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1ccsc1F.
What is the InChIKey of (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide?
The InChIKey is RDPBCOHGLXLBCO-JLGUDTAVSA-N. The full InChI is InChI=1S/C14H15BrClFN4O2S/c1-7(16)21(3)19-11(15)8-6-20(2)14(23)10(8)13(22)18-9-4-5-24-12(9)17/h4-5,8,10H,1,6H2,2-3H3,(H,18,22)/b19-11-/t8-,10-/m0/s1.
What are the key properties of (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide?
(3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide has a molecular weight of 437.72 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3R,4S)-N-(1-chloroethenyl)-4-[(2-fluorothiophen-3-yl)carbamoyl]-N,1-dimethyl-5-oxopyrrolidine-3-carbohydrazonoyl bromide is sourced from PubChem (CID 155039358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).